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

• ChemBase编号: 502010
• 分子式: C26H34N4O4
• 平均质量: 466.57256
• 单一同位素质量: 466.25800559
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCCC(C)C)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(NCCC(C)C)cn2)CCCc1ccccc1
• InChI: InChI=1S/C26H34N4O4/c1-18(2)12-13-27-20-15-21-23(29-22(31)17-33-3)24(26(32)34-4)30(25(21)28-16-20)14-8-11-19-9-6-5-7-10-19/h5-7,9-10,15-16,18,27H,8,11-14,17H2,1-4H3,(H,29,31)
• InChIKey: XKLFEQMKJIJJDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.759885
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.611481
• LogD (pH = 7.4): 4.6236
• Log P: 4.6239395
• 摩尔折射率: 135.6407 cm^3
• 极化性: 51.128025 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.7
• LOG S: -7.28
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10