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

• ChemBase编号: 617891
• 分子式: C29H28ClN3O3
• 平均质量: 502.00392
• 单一同位素质量: 501.18191945
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N[C@@H]1C[C@H](N(C1)Cc1cc(ccc1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)C)NC(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C29H28ClN3O3/c1-18-7-6-8-19(13-18)16-33-17-22(15-25(33)29(35)36-2)31-28(34)27-26(20-9-4-3-5-10-20)23-14-21(30)11-12-24(23)32-27/h3-14,22,25,32H,15-17H2,1-2H3,(H,31,34)/t22-,25+/m1/s1
• InChIKey: CTYUXNAWDMRUHL-RDGATRHJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.31239
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.627757
• LogD (pH = 7.4): 5.3348475
• Log P: 5.35817
• 摩尔折射率: 141.7766 cm^3
• 极化性: 57.018864 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 6.19
• LOG S: -7.75
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 6