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

• ChemBase编号: 390139
• 分子式: C25H32N4O4
• 平均质量: 452.54598
• 单一同位素质量: 452.24235552
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(CC(O)(C)C)C)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)CCc1ccccc1)cc(cn2)NC(CC(O)(C)C)C
• InChI: InChI=1S/C25H32N4O4/c1-16(14-25(2,3)32)27-18-13-19-21(22(24(31)33-5)29(4)23(19)26-15-18)28-20(30)12-11-17-9-7-6-8-10-17/h6-10,13,15-16,27,32H,11-12,14H2,1-5H3,(H,28,30)
• InChIKey: ZHRZOBVUGQBZQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.378976
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.4807842
• LogD (pH = 7.4): 3.4917471
• Log P: 3.491933
• 摩尔折射率: 130.7529 cm^3
• 极化性: 49.29076 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: 4.3
• LOG S: -7.18
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 9