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

• ChemBase编号: 508599
• 分子式: C26H34N4O5
• 平均质量: 482.57196
• 单一同位素质量: 482.25292021
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC(CC(O)(C)C)C)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C)c2c(n1CCc1ccc(cc1)OC)ncc(c2)NC(CC(O)(C)C)C
• InChI: InChI=1S/C26H34N4O5/c1-16(14-26(3,4)33)28-19-13-21-22(29-17(2)31)23(25(32)35-6)30(24(21)27-15-19)12-11-18-7-9-20(34-5)10-8-18/h7-10,13,15-16,28,33H,11-12,14H2,1-6H3,(H,29,31)
• InChIKey: FZAYQPGCBBWHLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-5-[(4-hydroxy-4-methylpentan-2-yl)amino]-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-5-[(4-hydroxy-4-methylpentan-2-yl)amino]-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-[(3-hydroxy-1,3-dimethylbutyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.466977
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.0581882
• LogD (pH = 7.4): 3.0683208
• Log P: 3.0684876
• 摩尔折射率: 137.2608 cm^3
• 极化性: 51.73972 Å^3
• 极化表面积: 114.71 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: 3
• Log P: 4.22
• LOG S: -6.63
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 9