methyl (2S,4S)-4-(5-chloro-3-phenyl-1H-indole-2-amido)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 746905
• 分子式: C31H32ClN3O5
• 平均质量: 562.05588
• 单一同位素质量: 561.20304882
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N[C@H]1C[C@H](N(Cc2c(c(c(cc2)OC)C)OC)C1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(c(c1OC)C)OC)NC(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C31H32ClN3O5/c1-18-26(38-2)13-10-20(29(18)39-3)16-35-17-22(15-25(35)31(37)40-4)33-30(36)28-27(19-8-6-5-7-9-19)23-14-21(32)11-12-24(23)34-28/h5-14,22,25,34H,15-17H2,1-4H3,(H,33,36)/t22-,25-/m0/s1
• InChIKey: NZDFITJRYJJJSY-DHLKQENFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.312389
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.8069158
• LogD (pH = 7.4): 5.0388947
• Log P: 5.042827
• 摩尔折射率: 154.703 cm^3
• 极化性: 62.031666 Å^3
• 极化表面积: 92.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 6.2
• LOG S: -7.42
• 极化表面积: 92.89 Å^2
• 可自由旋转的化学键: 6