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

• ChemBase编号: 165611
• 分子式: C27H27N3O6
• 平均质量: 489.51978
• 单一同位素质量: 489.1899856
• SMILES: C1C[C@@H](CN1Cc1ccccc1)OC(=O)c1c(c(C(=O)OC)c(nc1C)C)c1cccc(c1)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1c(C)nc(c(c1c1cccc(c1)[N+](=O)[O-])C(=O)O[C@H]1CCN(C1)Cc1ccccc1)C
• InChI: InChI=1S/C27H27N3O6/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/h4-11,14,22H,12-13,15-16H2,1-3H3/t22-/m0/s1
• InChIKey: DFWOMDUVXAUTRY-QFIPXVFZSA-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)pyridine-3,5-dicarboxylate
• IUPAC传统名: 3-(3S)-1-benzylpyrrolidin-3-yl 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
• 别名: Methyl 2,6-Dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid (3S)-1-(Phenylmethyl)-3-pyrrolidinyl Ester; Dehydro Barnidipine

登记号

• CAS号: 172331-68-9
• PubChem SID: 162259744
• PubChem CID: 71315296

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7705783
• LogD (pH = 7.4): 3.5576942
• Log P: 4.303797
• 摩尔折射率: 134.7939 cm^3
• 极化性: 52.377716 Å^3
• 极化表面积: 114.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D229290

A metabolite of Barnidipine (B118700) in human plasma.

参考文献

• Tamazawa, K., et al.: J. Med. Chem., 29, 2504 (1986)
• Shimooka, K., et al.: J. Pharm. Biomed. Anal., 7, 638 (1986)
• Teramura, T., et al.: Xenobiotica, 27, 203 (1997)