methyl 5-(cyclohexylamino)-3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 655260
• 分子式: C27H34N4O5
• 平均质量: 494.58266
• 单一同位素质量: 494.25292021
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NC1CCCCC1)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC1CCCCC1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C27H34N4O5/c1-34-17-23(32)30-24-22-15-20(29-19-7-5-4-6-8-19)16-28-26(22)31(25(24)27(33)36-3)14-13-18-9-11-21(35-2)12-10-18/h9-12,15-16,19,29H,4-8,13-14,17H2,1-3H3,(H,30,32)
• InChIKey: YLHPKKSSGZIRFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(cyclohexylamino)-3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-(cyclohexylamino)-3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-(cyclohexylamino)-3-[(methoxyacetyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.75967
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.1998463
• LogD (pH = 7.4): 4.2097416
• Log P: 4.210052
• 摩尔折射率: 140.0949 cm^3
• 极化性: 52.925907 Å^3
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 5.28
• LOG S: -6.83
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 8