3-(3S)-1-benzylpyrrolidin-3-yl 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride

• ChemBase编号: 289328
• 分子式: C27H30ClN3O6
• 平均质量: 527.9966
• 单一同位素质量: 527.18231338
• SMILES: O=C(C1=C(C)NC(=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1)C)O[C@@H]1CN(Cc2ccccc2)CC1.Cl
• Canonical SMILES: COC(=O)C1=C(C)NC(=C(C1c1cccc(c1)[N+](=O)[O-])C(=O)O[C@H]1CCN(C1)Cc1ccccc1)C.Cl
• InChI: InChI=1S/C27H29N3O6.ClH/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19;/h4-11,14,22,25,28H,12-13,15-16H2,1-3H3;1H/t22-,25?;/m0./s1
• InChIKey: XEMPUKIZUCIZEY-YHRQZRJDSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3S)-1-benzylpyrrolidin-3-yl 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride
• IUPAC传统名: barnidipine hydrochloride
• 别名: 3-((S)-1-Benzylpyrrolidin-3-yl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride

登记号

• CAS号: 104757-53-1
• PubChem SID: 180674859
• PubChem CID: 45356886

理论计算性质

• Acid pKa: 19.466343
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.87611085
• LogD (pH = 7.4): 2.650228
• Log P: 3.5068138
• 摩尔折射率: 136.3588 cm^3
• 极化性: 51.66804 Å^3
• 极化表面积: 111.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 95+%