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

• ChemBase编号: 493150
• 分子式: C28H36N4O5
• 平均质量: 508.60924
• 单一同位素质量: 508.26857027
• SMILES: c1(n(c2c(c1NC(=O)C1COCC1)cc(NC(CC(O)(C)C)C)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccc2)c2c(c1NC(=O)C1CCOC1)cc(cn2)NC(CC(O)(C)C)C
• InChI: InChI=1S/C28H36N4O5/c1-18(15-28(2,3)35)30-21-14-22-23(31-26(33)20-11-13-37-17-20)24(27(34)36-4)32(25(22)29-16-21)12-10-19-8-6-5-7-9-19/h5-9,14,16,18,20,30,35H,10-13,15,17H2,1-4H3,(H,31,33)
• InChIKey: FYUPMGBGJQDSCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(4-hydroxy-4-methylpentan-2-yl)amino]-3-(oxolane-3-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(4-hydroxy-4-methylpentan-2-yl)amino]-3-(oxolane-3-amido)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3-hydroxy-1,3-dimethylbutyl)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: 11.247155
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.3482175
• LogD (pH = 7.4): 3.3583136
• Log P: 3.3585033
• 摩尔折射率: 144.7933 cm^3
• 极化性: 54.71013 Å^3
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 4.25
• LOG S: -6.83
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 10