5-O-[(3R)-1-benzylpyrrolidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride

HCID 24844540CAS 104831-94-9

基本情報

標準SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1.Cl
InChIKey: XEMPUKIZUCIZEY-RXTBOWBCSA-N
分子式: C27H30ClN3O6
平均分子量: 528 g/mol

名称と識別子

優先名称: 5-O-[(3R)-1-benzylpyrrolidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
IUPAC: 5-O-[(3R)-1-benzylpyrrolidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
英語名: barnidipine hydrochloride
分子量: 528

名称と別名

104831-94-95-O-[(3R)-1-benzylpyrrolidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochlorideCHEMBL5586163,5-PYRIDINEDICARBOXYLICACID, 1,4-DIHYDRO-2,6-DIMETHYL-4-(3-NITROPHENYL)-, METHYL1-(PHENYLMETHYL)-3-PYRROLIDINYL ESTER, MONOHYDROCHLORIDE, [R-(R*,S*)]- (9CI)3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl 1-(phenylmethyl)-3-pyrrolidinyl ester, monohydrochloride, [R-(R*,S*)]-

データベース識別子

CAS: 104831-94-9
PubChem CID: 24844540
ChEMBL: CHEMBL558616

物性

構造計算による物性

極性表面積: 114 Å²
水素結合供与体数: 2
水素結合受容体数: 8
回転可能結合数: 8
重原子数: 37
形式電荷: 0
複雑度: 917