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

• ChemBase编号: 700125
• 分子式: C28H36N4O4
• 平均质量: 492.60984
• 单一同位素质量: 492.27365565
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCCC(C)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2COCC2)c2c(n1CCCc1ccccc1)ncc(c2)NCCC(C)C
• InChI: InChI=1S/C28H36N4O4/c1-19(2)11-13-29-22-16-23-24(31-27(33)21-12-15-36-18-21)25(28(34)35-3)32(26(23)30-17-22)14-7-10-20-8-5-4-6-9-20/h4-6,8-9,16-17,19,21,29H,7,10-15,18H2,1-3H3,(H,31,33)
• InChIKey: XXTIUKKWWJYIHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(3-methylbutyl)amino]-3-(oxolane-3-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(3-methylbutyl)amino]-3-(oxolane-3-amido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3-methylbutyl)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: 11.24744
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.9179044
• LogD (pH = 7.4): 4.930187
• Log P: 4.9304056
• 摩尔折射率: 143.183 cm^3
• 极化性: 54.082474 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 6.0
• LOG S: -7.63
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10