Desacetyl Diltiazem (HCID 11068728)

기본 정보

표준 SMILES: COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2O)cc1
InChIKey: NZHUXMZTSSZXSB-UHFFFAOYSA-N
분자식: C20H24N2O3S
평균 분자량: 372.5 g/mol
단동위원소 질량: 372.15076381

이름 및 식별자

우선 이름: Desacetyl Diltiazem
IUPAC: 5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one

이름 및 동의어

Desacetyl DiltiazemCHEMBL111670SCHEMBL73489765-(2-(dimethylamino)ethyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrobenzo[b][1,4]thiazepin-4(5H)-oneNS000068845-[2-(DIMETHYLAMINO)ETHYL]-3-HYDROXY-2-(4-METHOXYPHENYL)-2,3-DIHYDRO-1,5-BENZOTHIAZEPIN-4-ONE

데이터베이스 식별자

PubChem CID: 11068728
ChEMBL: CHEMBL111670
Nikkaji: J331.332H

물성

구조 계산 물성

XLogP: 2.5
극성 표면적: 78.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 5
무거운 원자 수: 26
형식 전하: 0
복잡도: 468

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Metabolite of Diltiazem

관련 반응

15건

반응 기록 만들기

HRID 118413생성물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 149570반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 151401반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 173169반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 699793생성물로Training data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 946576생성물로Validation data from https://doi.org/10.1039/C8SC04228D

HRID 1143853생성물로Training data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1205739반응물로Training data from https://doi.org/10.1039/C8SC04228D (5/10)

화합물 노트

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