methyl 3-(furan-3-amido)-5-[(3-hydroxy-3-methylbutan-2-yl)amino]-1-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 609959
• 分子式: C23H30N4O5
• 平均质量: 442.5081
• 单一同位素质量: 442.22162008
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NC(C(O)(C)C)C)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1ccoc1)cc(cn2)NC(C(O)(C)C)C
• InChI: InChI=1S/C23H30N4O5/c1-13(2)11-27-19(22(29)31-6)18(26-21(28)15-7-8-32-12-15)17-9-16(10-24-20(17)27)25-14(3)23(4,5)30/h7-10,12-14,25,30H,11H2,1-6H3,(H,26,28)
• InChIKey: KFIPFRIODQYGJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-3-amido)-5-[(3-hydroxy-3-methylbutan-2-yl)amino]-1-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(furan-3-amido)-5-[(3-hydroxy-3-methylbutan-2-yl)amino]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(3-furoylamino)-5-[(2-hydroxy-1,2-dimethylpropyl)amino]-1-isobutyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 3
• Log P: 3.96
• LOG S: -5.74
• 极化表面积: 118.62 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.133164
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.384719
• LogD (pH = 7.4): 3.3916903
• Log P: 3.391788
• 摩尔折射率: 123.4927 cm^3
• 极化性: 46.168705 Å^3
• 极化表面积: 118.62 Å^2
• 可自由旋转的化学键: 9