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

• ChemBase编号: 707112
• 分子式: C27H34N4O4
• 平均质量: 478.58326
• 单一同位素质量: 478.25800559
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC(CC)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: CCC(Nc1cnc2c(c1)c(NC(=O)C1COCC1)c(n2CCCc1ccccc1)C(=O)OC)C
• InChI: InChI=1S/C27H34N4O4/c1-4-18(2)29-21-15-22-23(30-26(32)20-12-14-35-17-20)24(27(33)34-3)31(25(22)28-16-21)13-8-11-19-9-6-5-7-10-19/h5-7,9-10,15-16,18,20,29H,4,8,11-14,17H2,1-3H3,(H,30,32)
• InChIKey: FRLKHNSJYNXLEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(butan-2-yl)amino]-3-(oxolane-3-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(oxolane-3-amido)-1-(3-phenylpropyl)-5-(sec-butylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-(sec-butylamino)-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: 11.247427
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.604622
• LogD (pH = 7.4): 4.6151967
• Log P: 4.615393
• 摩尔折射率: 138.4522 cm^3
• 极化性: 52.241764 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: 5.38
• LOG S: -7.14
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9