methyl 5-({[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}amino)-3-(2-methoxyacetamido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 461628
• 分子式: C33H36N4O5
• 平均质量: 568.66274
• 单一同位素质量: 568.26857027
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCc1ccc(C#CC(O)(C)C)cc1)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(NCc3ccc(cc3)C#CC(O)(C)C)cnc2n(c1C(=O)OC)CCCc1ccccc1
• InChI: InChI=1S/C33H36N4O5/c1-33(2,40)17-16-24-12-14-25(15-13-24)20-34-26-19-27-29(36-28(38)22-41-3)30(32(39)42-4)37(31(27)35-21-26)18-8-11-23-9-6-5-7-10-23/h5-7,9-10,12-15,19,21,34,40H,8,11,18,20,22H2,1-4H3,(H,36,38)
• InChIKey: XXHQPKPOVDRTAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-({[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}amino)-3-(2-methoxyacetamido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-({[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}amino)-3-(2-methoxyacetamido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]amino}-3-[(methoxyacetyl)amino]-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.759389
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 5.132699
• LogD (pH = 7.4): 5.140853
• Log P: 5.1411405
• 摩尔折射率: 163.3359 cm^3
• 极化性: 62.07174 Å^3
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 4.68
• LOG S: -9.64
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 12