(3S,4R)-4-(4-fluorophenyl)-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 414729
• 分子式: C21H19FN2O3
• 平均质量: 366.3855632
• 单一同位素质量: 366.1379707
• SMILES: N1(C(=O)Cc2c[nH]c3c2cccc3)C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H19FN2O3/c22-15-7-5-13(6-8-15)17-11-24(12-18(17)21(26)27)20(25)9-14-10-23-19-4-2-1-3-16(14)19/h1-8,10,17-18,23H,9,11-12H2,(H,26,27)/t17-,18+/m0/s1
• InChIKey: YXGWJFMRUVPUMI-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-fluorophenyl)-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(4-fluorophenyl)-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(4-fluorophenyl)-1-(1H-indol-3-ylacetyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.330588
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5801239
• LogD (pH = 7.4): -0.16441986
• Log P: 2.7760937
• 摩尔折射率: 98.4776 cm^3
• 极化性: 38.65448 Å^3
• 极化表面积: 73.4 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: 3
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.36
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4