methyl (2S,4S)-4-(5-chloro-3-phenyl-1H-indole-2-amido)-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxylate

• ChemBase编号: 404406
• 分子式: C31H27ClN4O3
• 平均质量: 539.02408
• 单一同位素质量: 538.17716842
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N[C@H]1C[C@H](N(Cc2c3c(ncc2)cccc3)C1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccnc2c1cccc2)NC(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C31H27ClN4O3/c1-39-31(38)27-16-22(18-36(27)17-20-13-14-33-25-10-6-5-9-23(20)25)34-30(37)29-28(19-7-3-2-4-8-19)24-15-21(32)11-12-26(24)35-29/h2-15,22,27,35H,16-18H2,1H3,(H,34,37)/t22-,27-/m0/s1
• InChIKey: CRAHDBVXKBBBOC-CUNXSJBXSA-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-(quinolin-4-ylmethyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(5-chloro-3-phenyl-1H-indole-2-amido)-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-{[(5-chloro-3-phenyl-1H-indol-2-yl)carbonyl]amino}-1-(4-quinolinylmethyl)-L-prolinate

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 5.58
• LOG S: -7.79
• 极化表面积: 87.32 Å^2

JChem

• 里宾斯基五规则: false
• Acid pKa: 12.31239
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.1718388
• LogD (pH = 7.4): 4.9719725
• Log P: 5.0024033
• 摩尔折射率: 150.6567 cm^3
• 极化性: 61.893658 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7