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

• ChemBase编号: 331273
• 分子式: C27H36N4O4
• 平均质量: 480.59914
• 单一同位素质量: 480.27365565
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(NC(CC(O)(C)C)C)cn2)CC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)Cc1ccccc1)cc(cn2)NC(CC(O)(C)C)C
• InChI: InChI=1S/C27H36N4O4/c1-17(2)16-31-24(26(33)35-6)23(30-22(32)12-19-10-8-7-9-11-19)21-13-20(15-28-25(21)31)29-18(3)14-27(4,5)34/h7-11,13,15,17-18,29,34H,12,14,16H2,1-6H3,(H,30,32)
• InChIKey: SGJWTMNPQZWIMW-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-methylpropyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(4-hydroxy-4-methylpentan-2-yl)amino]-1-(2-methylpropyl)-3-(2-phenylacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3-hydroxy-1,3-dimethylbutyl)amino]-1-isobutyl-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.271786
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.281365
• LogD (pH = 7.4): 4.2914805
• Log P: 4.2916675
• 摩尔折射率: 139.8961 cm^3
• 极化性: 52.97064 Å^3
• 极化表面积: 105.48 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: 6
• 质子供体: 3
• Log P: 5.2
• LOG S: -7.3
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 9