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

• ChemBase编号: 694352
• 分子式: C27H36N4O6
• 平均质量: 512.59794
• 单一同位素质量: 512.26348489
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NC(CC(O)(C)C)C)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC(CC(O)(C)C)C)CCc1ccc(cc1)OC
• InChI: InChI=1S/C27H36N4O6/c1-17(14-27(2,3)34)29-19-13-21-23(30-22(32)16-35-4)24(26(33)37-6)31(25(21)28-15-19)12-11-18-7-9-20(36-5)10-8-18/h7-10,13,15,17,29,34H,11-12,14,16H2,1-6H3,(H,30,32)
• InChIKey: SFNJAPWKXBBFMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(4-hydroxy-4-methylpentan-2-yl)amino]-3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(4-hydroxy-4-methylpentan-2-yl)amino]-3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3-hydroxy-1,3-dimethylbutyl)amino]-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: 10.75966
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.8841155
• LogD (pH = 7.4): 2.894055
• Log P: 2.894366
• 摩尔折射率: 143.7142 cm^3
• 极化性: 54.28651 Å^3
• 极化表面积: 123.94 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 3
• Log P: 3.87
• LOG S: -6.37
• 极化表面积: 123.94 Å^2
• 可自由旋转的化学键: 10