methyl 3-(oxolane-3-amido)-1-(3-phenylpropyl)-5-(propylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 597372
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCCC)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: CCCNc1cnc2c(c1)c(NC(=O)C1COCC1)c(n2CCCc1ccccc1)C(=O)OC
• InChI: InChI=1S/C26H32N4O4/c1-3-12-27-20-15-21-22(29-25(31)19-11-14-34-17-19)23(26(32)33-2)30(24(21)28-16-20)13-7-10-18-8-5-4-6-9-18/h4-6,8-9,15-16,19,27H,3,7,10-14,17H2,1-2H3,(H,29,31)
• InChIKey: NDDNOMPDQATRIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(oxolane-3-amido)-1-(3-phenylpropyl)-5-(propylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(oxolane-3-amido)-1-(3-phenylpropyl)-5-(propylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-(3-phenylpropyl)-5-(propylamino)-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.24744
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.186232
• LogD (pH = 7.4): 4.1985984
• Log P: 4.198818
• 摩尔折射率: 134.0334 cm^3
• 极化性: 50.401634 Å^3
• 极化表面积: 94.48 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: 2
• Log P: 5.07
• LOG S: -6.87
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8