(3S,4R)-1-[2-(cyclohexylcarbamoyl)ethyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 315288
• 分子式: C20H27FN2O3
• 平均质量: 362.4383832
• 单一同位素质量: 362.20057095
• SMILES: [C@@H]1([C@H](c2cc(F)ccc2)CN(C1)CCC(=O)NC1CCCCC1)C(=O)O
• Canonical SMILES: O=C(NC1CCCCC1)CCN1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C20H27FN2O3/c21-15-6-4-5-14(11-15)17-12-23(13-18(17)20(25)26)10-9-19(24)22-16-7-2-1-3-8-16/h4-6,11,16-18H,1-3,7-10,12-13H2,(H,22,24)(H,25,26)/t17-,18+/m0/s1
• InChIKey: RUHDFJLUVMWYPJ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(cyclohexylcarbamoyl)ethyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(cyclohexylcarbamoyl)ethyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[3-(cyclohexylamino)-3-oxopropyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2497246
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18466334
• LogD (pH = 7.4): -0.18899858
• Log P: -0.18345898
• 摩尔折射率: 96.9151 cm^3
• 极化性: 37.585224 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.16
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6