methyl (2S,4S)-4-(2,3-dimethyl-1H-indole-7-amido)-1-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 315700
• 分子式: C24H26FN3O3
• 平均质量: 423.4799432
• 单一同位素质量: 423.19581993
• SMILES: c12[nH]c(c(c2cccc1C(=O)N[C@H]1C[C@H](N(Cc2c(F)cccc2)C1)C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1F)NC(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C24H26FN3O3/c1-14-15(2)26-22-18(14)8-6-9-19(22)23(29)27-17-11-21(24(30)31-3)28(13-17)12-16-7-4-5-10-20(16)25/h4-10,17,21,26H,11-13H2,1-3H3,(H,27,29)/t17-,21-/m0/s1
• InChIKey: QFZOOGKSQOZTRW-UWJYYQICSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-(2,3-dimethyl-1H-indole-7-amido)-1-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(2,3-dimethyl-1H-indole-7-amido)-1-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-{[(2,3-dimethyl-1H-indol-7-yl)carbonyl]amino}-1-(2-fluorobenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.884393
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3606496
• LogD (pH = 7.4): 3.5265775
• Log P: 3.529162
• 摩尔折射率: 117.3242 cm^3
• 极化性: 45.588516 Å^3
• 极化表面积: 74.43 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: 4.24
• LOG S: -6.15
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5