methyl (2S,4S)-1-[(2-chlorophenyl)methyl]-4-(2,3-dimethyl-1H-indole-5-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 405726
• 分子式: C24H26ClN3O3
• 平均质量: 439.93454
• 单一同位素质量: 439.16626939
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2cc3c(c([nH]c3cc2)C)C)C1)Cc1c(Cl)cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NC(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C24H26ClN3O3/c1-14-15(2)26-21-9-8-16(10-19(14)21)23(29)27-18-11-22(24(30)31-3)28(13-18)12-17-6-4-5-7-20(17)25/h4-10,18,22,26H,11-13H2,1-3H3,(H,27,29)/t18-,22-/m0/s1
• InChIKey: FDKBCOIMKWZPEA-AVRDEDQJSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-[(2-chlorophenyl)methyl]-4-(2,3-dimethyl-1H-indole-5-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-[(2-chlorophenyl)methyl]-4-(2,3-dimethyl-1H-indole-5-amido)pyrrolidine-2-carboxylate
• 别名: methyl (4S)-1-(2-chlorobenzyl)-4-{[(2,3-dimethyl-1H-indol-5-yl)carbonyl]amino}-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.053218
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8609502
• LogD (pH = 7.4): 3.9886084
• Log P: 3.9905047
• 摩尔折射率: 121.9126 cm^3
• 极化性: 47.797997 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: 4.81
• LOG S: -5.95
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5