(3S,4R)-4-(2-methylphenyl)-1-[3-(pyridin-4-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 331107
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1ccncc1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)CCc1ccncc1
• InChI: InChI=1S/C20H22N2O3/c1-14-4-2-3-5-16(14)17-12-22(13-18(17)20(24)25)19(23)7-6-15-8-10-21-11-9-15/h2-5,8-11,17-18H,6-7,12-13H2,1H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: BXFAWIXZYUJMQZ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2-methylphenyl)-1-[3-(pyridin-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2-methylphenyl)-1-[3-(pyridin-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methylphenyl)-1-(3-pyridin-4-ylpropanoyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.182135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0204571
• LogD (pH = 7.4): -0.62374455
• Log P: 1.3007857
• 摩尔折射率: 94.66 cm^3
• 极化性: 36.509823 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.43
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5