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

基本信息

标准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

名称与标识

首选名称: 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
英文名: barnidipine hydrochloride
分子量: 528

名称与别名

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*)]-

数据库标识

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

性质

结构计算性质

极性表面积: 114 Å²
氢键供体: 2
氢键受体: 8
可旋转键: 8
重原子: 37
形式电荷: 0
复杂度: 917

关联笔记

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