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

• ChemBase编号: 441076
• 分子式: C29H28ClN3O4
• 平均质量: 518.00332
• 单一同位素质量: 517.17683407
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N[C@H]1C[C@H](N(Cc2c(OC)cccc2)C1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1OC)NC(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C29H28ClN3O4/c1-36-25-11-7-6-10-19(25)16-33-17-21(15-24(33)29(35)37-2)31-28(34)27-26(18-8-4-3-5-9-18)22-14-20(30)12-13-23(22)32-27/h3-14,21,24,32H,15-17H2,1-2H3,(H,31,34)/t21-,24-/m0/s1
• InChIKey: FZRIGTZNYXWWES-URXFXBBRSA-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-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(5-chloro-3-phenyl-1H-indole-2-amido)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-{[(5-chloro-3-phenyl-1H-indol-2-yl)carbonyl]amino}-1-(2-methoxybenzyl)-L-prolinate

理论计算性质

Provided by Chembridge

• LOG S: -7.47
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 5.61

JChem

• 摩尔折射率: 143.1986 cm^3
• 极化性: 57.755234 Å^3
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 12.312389
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.366682
• LogD (pH = 7.4): 4.681145
• Log P: 4.687077