(3S,4R)-4-(3-fluorophenyl)-1-(1-methyl-1H-indole-4-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 518588
• 分子式: C21H19FN2O3
• 平均质量: 366.3855632
• 单一同位素质量: 366.1379707
• SMILES: N1(C(=O)c2c3ccn(c3ccc2)C)C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cccc2c1ccn2C
• InChI: InChI=1S/C21H19FN2O3/c1-23-9-8-15-16(6-3-7-19(15)23)20(25)24-11-17(18(12-24)21(26)27)13-4-2-5-14(22)10-13/h2-10,17-18H,11-12H2,1H3,(H,26,27)/t17-,18+/m0/s1
• InChIKey: AKHWPOBMQKZTTH-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-(1-methyl-1H-indole-4-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-(1-methylindole-4-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-[(1-methyl-1H-indol-4-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.227853
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7272412
• LogD (pH = 7.4): 0.0052903965
• Log P: 3.0196044
• 摩尔折射率: 99.3229 cm^3
• 极化性: 38.368423 Å^3
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.84
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 3