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

• ChemBase编号: 434245
• 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)C1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2CCCO2)c2c(n1CCCc1ccccc1)ncc(c2)NCCC(C)C
• InChI: InChI=1S/C28H36N4O4/c1-19(2)13-14-29-21-17-22-24(31-27(33)23-12-8-16-36-23)25(28(34)35-3)32(26(22)30-18-21)15-7-11-20-9-5-4-6-10-20/h4-6,9-10,17-19,23,29H,7-8,11-16H2,1-3H3,(H,31,33)
• InChIKey: AJTAWMYPGFVWDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.691462
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.2292414
• LogD (pH = 7.4): 5.241323
• Log P: 5.2416935
• 摩尔折射率: 142.927 cm^3
• 极化性: 54.08237 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 6.29
• LOG S: -7.84
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10