methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 854953
• 分子式: C26H34N4O6
• 平均质量: 498.57136
• 单一同位素质量: 498.24783483
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NC(C(O)(C)C)C)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC(C(O)(C)C)C)CCc1ccc(cc1)OC
• InChI: InChI=1S/C26H34N4O6/c1-16(26(2,3)33)28-18-13-20-22(29-21(31)15-34-4)23(25(32)36-6)30(24(20)27-14-18)12-11-17-7-9-19(35-5)10-8-17/h7-10,13-14,16,28,33H,11-12,15H2,1-6H3,(H,29,31)
• InChIKey: QYCZJRYJVIHOMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2-hydroxy-1,2-dimethylpropyl)amino]-3-[(methoxyacetyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.759616
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.827321
• LogD (pH = 7.4): 2.834136
• Log P: 2.8344064
• 摩尔折射率: 138.8488 cm^3
• 极化性: 52.449722 Å^3
• 极化表面积: 123.94 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 3
• Log P: 3.5
• LOG S: -6.14
• 极化表面积: 123.94 Å^2
• 可自由旋转的化学键: 9