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

• ChemBase编号: 419412
• 分子式: C23H36N4O5
• 平均质量: 448.55574
• 单一同位素质量: 448.26857027
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NC(CC(O)(C)C)C)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)CCC(C)C)NC(CC(O)(C)C)C
• InChI: InChI=1S/C23H36N4O5/c1-14(2)8-9-27-20(22(29)32-7)19(26-18(28)13-31-6)17-10-16(12-24-21(17)27)25-15(3)11-23(4,5)30/h10,12,14-15,25,30H,8-9,11,13H2,1-7H3,(H,26,28)
• InChIKey: VTCMFZIFVUZFNV-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-(3-methylbutyl)-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-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3-hydroxy-1,3-dimethylbutyl)amino]-3-[(methoxyacetyl)amino]-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.759863
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.6395023
• LogD (pH = 7.4): 2.6495092
• Log P: 2.649821
• 摩尔折射率: 126.3056 cm^3
• 极化性: 47.77782 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: 3.84
• LOG S: -5.83
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 9