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

• ChemBase编号: 554030
• 分子式: C28H36N4O4
• 平均质量: 492.60984
• 单一同位素质量: 492.27365565
• SMILES: c1(n(c2c(c1NC(=O)C1COCC1)cc(NC(CC(C)C)C)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccc2)c2c(c1NC(=O)C1CCOC1)cc(cn2)NC(CC(C)C)C
• InChI: InChI=1S/C28H36N4O4/c1-18(2)14-19(3)30-22-15-23-24(31-27(33)21-11-13-36-17-21)25(28(34)35-4)32(26(23)29-16-22)12-10-20-8-6-5-7-9-20/h5-9,15-16,18-19,21,30H,10-14,17H2,1-4H3,(H,31,33)
• InChIKey: HQSMEUMHFFCIBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(4-methylpentan-2-yl)amino]-3-(oxolane-3-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(4-methylpentan-2-yl)amino]-3-(oxolane-3-amido)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(1,3-dimethylbutyl)amino]-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: 11.24719
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.8917837
• LogD (pH = 7.4): 4.902218
• Log P: 4.902412
• 摩尔折射率: 143.0008 cm^3
• 极化性: 54.081303 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: 5.92
• LOG S: -7.23
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9