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

• ChemBase编号: 419376
• 分子式: C22H34N4O4
• 平均质量: 418.52976
• 单一同位素质量: 418.25800559
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC(CC(O)(C)C)C)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCC(C)C)c2c(c1NC(=O)C)cc(cn2)NC(CC(O)(C)C)C
• InChI: InChI=1S/C22H34N4O4/c1-13(2)8-9-26-19(21(28)30-7)18(25-15(4)27)17-10-16(12-23-20(17)26)24-14(3)11-22(5,6)29/h10,12-14,24,29H,8-9,11H2,1-7H3,(H,25,27)
• InChIKey: MVQXTZITGNCASD-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-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-5-[(4-hydroxy-4-methylpentan-2-yl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-[(3-hydroxy-1,3-dimethylbutyl)amino]-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.467232
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.8135746
• LogD (pH = 7.4): 2.8237748
• Log P: 2.8239427
• 摩尔折射率: 119.8522 cm^3
• 极化性: 45.230137 Å^3
• 极化表面积: 105.48 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: 4.19
• LOG S: -6.07
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 8