methyl 5-(cyclopentylamino)-1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 475432
• 分子式: C27H31N5O4
• 平均质量: 489.56614
• 单一同位素质量: 489.2376045
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NC1CCCC1)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC1CCCC1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H31N5O4/c1-35-16-23(33)31-24-21-13-19(30-18-7-3-4-8-18)15-29-26(21)32(25(24)27(34)36-2)12-11-17-14-28-22-10-6-5-9-20(17)22/h5-6,9-10,13-15,18,28,30H,3-4,7-8,11-12,16H2,1-2H3,(H,31,33)
• InChIKey: IDXVKPOTLSFLDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(cyclopentylamino)-1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-(cyclopentylamino)-1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-(cyclopentylamino)-1-[2-(1H-indol-3-yl)ethyl]-3-[(methoxyacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.759669
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.011711
• LogD (pH = 7.4): 4.0216064
• Log P: 4.021917
• 摩尔折射率: 140.1172 cm^3
• 极化性: 53.75408 Å^3
• 极化表面积: 110.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 4.79
• LOG S: -7.19
• 极化表面积: 110.27 Å^2
• 可自由旋转的化学键: 8