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

• ChemBase编号: 395212
• 分子式: C23H36N4O5
• 平均质量: 448.55574
• 单一同位素质量: 448.26857027
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC(CC(O)(C)C)C)NC(=O)CC(C)C)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC(CC(O)(C)C)C)NC(=O)CC(C)C
• InChI: InChI=1S/C23H36N4O5/c1-14(2)10-18(28)26-19-17-11-16(25-15(3)12-23(4,5)30)13-24-21(17)27(8-9-31-6)20(19)22(29)32-7/h11,13-15,25,30H,8-10,12H2,1-7H3,(H,26,28)
• InChIKey: SKYJWCSNKSTCQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.375748
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.5882928
• LogD (pH = 7.4): 2.598003
• Log P: 2.5981727
• 摩尔折射率: 126.25 cm^3
• 极化性: 47.7778 Å^3
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 3.45
• LOG S: -5.95
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 9