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

• ChemBase编号: 443917
• 分子式: C27H34N4O5
• 平均质量: 494.58266
• 单一同位素质量: 494.25292021
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC(CCO)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: OCCC(Nc1cnc2c(c1)c(NC(=O)C1COCC1)c(n2CCCc1ccccc1)C(=O)OC)C
• InChI: InChI=1S/C27H34N4O5/c1-18(10-13-32)29-21-15-22-23(30-26(33)20-11-14-36-17-20)24(27(34)35-2)31(25(22)28-16-21)12-6-9-19-7-4-3-5-8-19/h3-5,7-8,15-16,18,20,29,32H,6,9-14,17H2,1-2H3,(H,30,33)
• InChIKey: DXUWIUDXBHYVAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(4-hydroxybutan-2-yl)amino]-3-(oxolane-3-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(4-hydroxybutan-2-yl)amino]-3-(oxolane-3-amido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3-hydroxy-1-methylpropyl)amino]-1-(3-phenylpropyl)-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.247417
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.0954928
• LogD (pH = 7.4): 3.1057286
• Log P: 3.1059203
• 摩尔折射率: 140.3373 cm^3
• 极化性: 52.87261 Å^3
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 3.92
• LOG S: -6.39
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 11