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

• ChemBase编号: 684617
• 分子式: C26H31N5O4
• 平均质量: 477.55544
• 单一同位素质量: 477.2376045
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC(C(O)(C)C)C)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C)c2c(n1CCc1c[nH]c3c1cccc3)ncc(c2)NC(C(O)(C)C)C
• InChI: InChI=1S/C26H31N5O4/c1-15(26(3,4)34)29-18-12-20-22(30-16(2)32)23(25(33)35-5)31(24(20)28-14-18)11-10-17-13-27-21-9-7-6-8-19(17)21/h6-9,12-15,27,29,34H,10-11H2,1-5H3,(H,30,32)
• InChIKey: RABVIBUBDUEFLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.46678
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 3.2578425
• LogD (pH = 7.4): 3.2648351
• Log P: 3.264961
• 摩尔折射率: 137.0187 cm^3
• 极化性: 52.56839 Å^3
• 极化表面积: 121.27 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: 3.92
• LOG S: -6.96
• 极化表面积: 121.27 Å^2
• 可自由旋转的化学键: 8