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

• ChemBase编号: 397252
• 分子式: C29H38N4O4
• 平均质量: 506.63642
• 单一同位素质量: 506.28930572
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC(CC(C)C)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2COCC2)c2c(n1CCCc1ccccc1)ncc(c2)NC(CC(C)C)C
• InChI: InChI=1S/C29H38N4O4/c1-19(2)15-20(3)31-23-16-24-25(32-28(34)22-12-14-37-18-22)26(29(35)36-4)33(27(24)30-17-23)13-8-11-21-9-6-5-7-10-21/h5-7,9-10,16-17,19-20,22,31H,8,11-15,18H2,1-4H3,(H,32,34)
• InChIKey: SCSRNVVMGMRKKM-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-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(4-methylpentan-2-yl)amino]-3-(oxolane-3-amido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(1,3-dimethylbutyl)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: 11.247427
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.336282
• LogD (pH = 7.4): 5.3467855
• Log P: 5.3469806
• 摩尔折射率: 147.6018 cm^3
• 极化性: 55.92339 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: 6.3
• LOG S: -7.75
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10