methyl 5-{[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]amino}-3-(oxolane-3-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 329187
• 分子式: C34H38N4O6
• 平均质量: 598.68872
• 单一同位素质量: 598.27913496
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCC(Cc1cc2c(OCO2)cc1)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCCc2ccccc2)c2c(c1NC(=O)C1CCOC1)cc(cn2)NCC(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C34H38N4O6/c1-22(15-24-10-11-28-29(16-24)44-21-43-28)18-35-26-17-27-30(37-33(39)25-12-14-42-20-25)31(34(40)41-2)38(32(27)36-19-26)13-6-9-23-7-4-3-5-8-23/h3-5,7-8,10-11,16-17,19,22,25,35H,6,9,12-15,18,20-21H2,1-2H3,(H,37,39)
• InChIKey: MSBRPRDXQDUAER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]amino}-3-(oxolane-3-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]amino}-3-(oxolane-3-amido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[3-(1,3-benzodioxol-5-yl)-2-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: 11.247439
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 5.75336
• LogD (pH = 7.4): 5.7651844
• Log P: 5.765397
• 摩尔折射率: 168.9679 cm^3
• 极化性: 64.22957 Å^3
• 极化表面积: 112.94 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: 8
• 质子供体: 2
• Log P: 6.45
• LOG S: -8.17
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 12