(3S,4R)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 709806
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: C1(C(=O)N2C[C@H]([C@@H](C2)c2cnccc2)C(=O)O)(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1(CC1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1
• InChI: InChI=1S/C21H22N2O3/c1-14-4-6-16(7-5-14)21(8-9-21)20(26)23-12-17(18(13-23)19(24)25)15-3-2-10-22-11-15/h2-7,10-11,17-18H,8-9,12-13H2,1H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: LEZVTJZVHALULL-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0371695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1086107
• LogD (pH = 7.4): -0.536309
• Log P: 1.4323764
• 摩尔折射率: 97.3323 cm^3
• 极化性: 37.62188 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.31
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4