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

• ChemBase编号: 613896
• 分子式: C27H34N4O4
• 平均质量: 478.58326
• 单一同位素质量: 478.25800559
• SMILES: c1(n(c2c(c1NC(=O)C1COCC1)cc(cn2)NCCC(C)C)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccc2)c2c(c1NC(=O)C1CCOC1)cc(cn2)NCCC(C)C
• InChI: InChI=1S/C27H34N4O4/c1-18(2)9-12-28-21-15-22-23(30-26(32)20-11-14-35-17-20)24(27(33)34-3)31(25(22)29-16-21)13-10-19-7-5-4-6-8-19/h4-8,15-16,18,20,28H,9-14,17H2,1-3H3,(H,30,32)
• InChIKey: KWDOFSQCMMPKPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(3-methylbutyl)amino]-3-(oxolane-3-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(3-methylbutyl)amino]-3-(oxolane-3-amido)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3-methylbutyl)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: 11.247203
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.4734178
• LogD (pH = 7.4): 4.4856195
• Log P: 4.485837
• 摩尔折射率: 138.582 cm^3
• 极化性: 52.240765 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: 5.62
• LOG S: -7.11
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9