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

• ChemBase编号: 422695
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: c1(n(c2c(c1NC(=O)C1COCC1)cc(NC1CCCCC1)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccc2)c2c(c1NC(=O)C1CCOC1)cc(cn2)NC1CCCCC1
• InChI: InChI=1S/C28H34N4O4/c1-35-28(34)25-24(31-27(33)20-13-15-36-18-20)23-16-22(30-21-10-6-3-7-11-21)17-29-26(23)32(25)14-12-19-8-4-2-5-9-19/h2,4-5,8-9,16-17,20-21,30H,3,6-7,10-15,18H2,1H3,(H,31,33)
• InChIKey: RPZHNOPVRIDJRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.2471895
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.6639485
• LogD (pH = 7.4): 4.6740003
• Log P: 4.6741896
• 摩尔折射率: 141.174 cm^3
• 极化性: 53.354523 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.66
• LOG S: -7.32
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8