(3S,4aS,8aS)-N-(tert-Butyl)decahydroisoquinoline-3-carboxamide

HCID 454736

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 136465-81-1
표준 SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1
InChIKey: UPZBXVBPICTBDP-TUAOUCFPSA-N
분자식: C14H26N2O
평균 분자량: 238.37 g/mol
단동위원소 질량: 238.20451345

개요

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이름 및 식별자

우선 이름: (3S,4aS,8aS)-N-(tert-Butyl)decahydroisoquinoline-3-carboxamide
IUPAC: (3S,4aS,8aS)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxamide
영어명: N-(tert-Butyl)decahydroisoquinoline-3-carboxamide
분자식: C14H26N2O
분자량: 238.37

이름 및 동의어

(3S,4aS,8aS)-N-(tert-Butyl)decahydroisoquinoline-3-carboxamideMFCD01313226(3S,4aS,8aS)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxamide3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-, (3S,4aS,8aS)-CCG-247503CS-W020626(3S,4AS,8AS)-DECAHYDRO-N-T-BUTYL-3-ISOQUINOLINECARBOXAMIDE(S)-N-tert-Butyldecahydroisoquinoline-3-carboxamide[3S-(3alpha,4abeta,8abeta)]-N-(tert-Butyl)decahydro-3-isoquinolinecarboxamide, 98%((1S,3S,6S)-4-azabicyclo[4.4.0]dec-3-yl)-N-(tert-butyl)carboxamideIsoquin 3t-BuNHCOSCHEMBL6205930

이름 더 보기

Phiq[3S-(3TIMTEC-BB SBB009946decahydroisoquinoline-3-carboxamideButyldecahydroisoquinoline-3-carboxamideN-(tert-butyl)Decahydroisoquinolinecarboxamide4-chloro-2-fluoro-10-chlorosulfonylbenzoicacid-N-t-butyl decahydro-3-iso-quinolinecarboxamide(S)-T-BUTYL-DECAHYDRO-3-ISOQUINOLINE CARBOXAMIDEN-(TERT-BUTYL)DECAHYDROISOQUINOLINE-3-CARBOXAMIDE

DTXSID60929440(3S,4aS,8aS)-N-tert-butyldecahydroisoquinoline-3-carboxamideHMS1668C11(3S,4aS,8aS)-Decahydroisoquinoline-3-carboxylic acid tert-butylamide; (S,S,S)-N-tert-Butyldecahydroisoquinoline-3-carboxamideSBB009946AKOS015919873(3S,4aS,8aS)-N-tert-Butyl decahydroisAC-22560

데이터베이스 식별자

CAS: 136465-81-1
PubChem CID: 454736
DTXSID: DTXSID60929440
Nikkaji: J1.285.972D

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 41.1 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 17
형식 전하: 0
복잡도: 282

물리화학적 성질

녹는점: 112 · 112-115 °C(lit.)
끓는 점: 380.97 °C · 380.97°C (rough estimate)
밀도: 1.09 · 1.09
증기압: 0.001 · 0.001-0.01Pa at 25-40℃
굴절률: 1.459 · 1.4590 (estimate)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
용해도: 클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 15.65 · 15.65±0.20(Predicted)
물리적 상태: powder to crystal
색상: 흰색에서 거의 흰색
InChI: 1S/C14H26N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h10-12,15H,4-9H2,1-3H3,(H,16,17)/t10-,11+,12-/m0/s1
InChIKey: UPZBXVBPICTBDP-TUAOUCFPSA-N
SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1
표면장력: 51.9 mN/m · 51.9mN/m at 1g/L and 20℃