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

• ChemBase编号: 677980
• 分子式: C27H28ClN5O4
• 平均质量: 521.99532
• 单一同位素质量: 521.18298208
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N[C@H]1C[C@H](N(Cc2c(n[nH]c2)c2ccc(cc2)OC)C1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1c[nH]nc1c1ccc(cc1)OC)NC(=O)c1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C27H28ClN5O4/c1-15-21-10-18(28)6-9-22(21)31-24(15)26(34)30-19-11-23(27(35)37-3)33(14-19)13-17-12-29-32-25(17)16-4-7-20(36-2)8-5-16/h4-10,12,19,23,31H,11,13-14H2,1-3H3,(H,29,32)(H,30,34)/t19-,23-/m0/s1
• InChIKey: ILFBSWFWARKLIF-CVDCTZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.402484
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.445102
• LogD (pH = 7.4): 3.880856
• Log P: 3.890533
• 摩尔折射率: 141.5552 cm^3
• 极化性: 56.312084 Å^3
• 极化表面积: 112.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 4.39
• LOG S: -5.51
• 极化表面积: 112.34 Å^2
• 可自由旋转的化学键: 6