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

• ChemBase编号: 614734
• 分子式: C27H36N4O4
• 平均质量: 480.59914
• 单一同位素质量: 480.27365565
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC(CC(C)C)C)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC(CC(C)C)C)CCCc1ccccc1
• InChI: InChI=1S/C27H36N4O4/c1-18(2)14-19(3)29-21-15-22-24(30-23(32)17-34-4)25(27(33)35-5)31(26(22)28-16-21)13-9-12-20-10-7-6-8-11-20/h6-8,10-11,15-16,18-19,29H,9,12-14,17H2,1-5H3,(H,30,32)
• InChIKey: MTNAIKZQHPLUDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.759874
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.029853
• LogD (pH = 7.4): 5.0401983
• Log P: 5.0405145
• 摩尔折射率: 140.0595 cm^3
• 极化性: 52.96879 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 6.0
• LOG S: -7.41
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10