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

• ChemBase编号: 461868
• 分子式: C34H36N4O5
• 平均质量: 580.67344
• 单一同位素质量: 580.26857027
• SMILES: c1(n(c2c(c1NC(=O)C1OCCC1)cc(NCc1ccc(C#CC(O)(C)C)cc1)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccc2)c2c(c1NC(=O)C1CCCO1)cc(cn2)NCc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C34H36N4O5/c1-34(2,41)17-15-24-11-13-25(14-12-24)21-35-26-20-27-29(37-32(39)28-10-7-19-43-28)30(33(40)42-3)38(31(27)36-22-26)18-16-23-8-5-4-6-9-23/h4-6,8-9,11-14,20,22,28,35,41H,7,10,16,18-19,21H2,1-3H3,(H,37,39)
• InChIKey: NZSKRXQYBJZBDB-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-(oxolane-2-amido)-1-(2-phenylethyl)-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-(oxolane-2-amido)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]amino}-1-(2-phenylethyl)-3-[(tetrahydro-2-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.690839
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 5.305944
• LogD (pH = 7.4): 5.3140078
• Log P: 5.314326
• 摩尔折射率: 166.0212 cm^3
• 极化性: 63.18408 Å^3
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 4.89
• LOG S: -9.68
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 11