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

• ChemBase编号: 354271
• 分子式: C32H36N4O4
• 平均质量: 540.65264
• 单一同位素质量: 540.27365565
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCc1c(ccc(c1)C)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCCc2ccccc2)c2c(c1NC(=O)C1CCOC1)cc(cn2)NCc1cc(C)ccc1C
• InChI: InChI=1S/C32H36N4O4/c1-21-11-12-22(2)25(16-21)18-33-26-17-27-28(35-31(37)24-13-15-40-20-24)29(32(38)39-3)36(30(27)34-19-26)14-7-10-23-8-5-4-6-9-23/h4-6,8-9,11-12,16-17,19,24,33H,7,10,13-15,18,20H2,1-3H3,(H,35,37)
• InChIKey: JDQPHJJYFIEGQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(2,5-dimethylphenyl)methyl]amino}-3-(oxolane-3-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(2,5-dimethylphenyl)methyl]amino}-3-(oxolane-3-amido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2,5-dimethylbenzyl)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: 11.247421
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 6.062363
• LogD (pH = 7.4): 6.070637
• Log P: 6.0708036
• 摩尔折射率: 159.4558 cm^3
• 极化性: 59.83604 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 6.41
• LOG S: -8.89
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10