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

• ChemBase编号: 685549
• 分子式: C30H30ClN3O4
• 平均质量: 532.0299
• 单一同位素质量: 531.19248414
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N[C@H]1C[C@H](N(C1)Cc1ccc(cc1)OCC)C(=O)OC
• Canonical SMILES: CCOc1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)OC)NC(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C30H30ClN3O4/c1-3-38-23-12-9-19(10-13-23)17-34-18-22(16-26(34)30(36)37-2)32-29(35)28-27(20-7-5-4-6-8-20)24-15-21(31)11-14-25(24)33-28/h4-15,22,26,33H,3,16-18H2,1-2H3,(H,32,35)/t22-,26-/m0/s1
• InChIKey: DDJXNSVGYZNGAJ-NVQXNPDNSA-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-[(4-ethoxyphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(5-chloro-3-phenyl-1H-indole-2-amido)-1-[(4-ethoxyphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-{[(5-chloro-3-phenyl-1H-indol-2-yl)carbonyl]amino}-1-(4-ethoxybenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 12.312389
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.640201
• LogD (pH = 7.4): 5.0355735
• Log P: 5.043885
• 摩尔折射率: 147.9472 cm^3
• 极化性: 59.598846 Å^3
• 极化表面积: 83.66 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: 5
• 质子供体: 2
• Log P: 6.14
• LOG S: -7.89
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 6