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

• ChemBase编号: 829374
• 分子式: C35H38N4O5
• 平均质量: 594.70002
• 单一同位素质量: 594.28422034
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCc1ccc(C#CC(O)(C)C)cc1)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCCc2ccccc2)c2c(c1NC(=O)C1CCOC1)cc(cn2)NCc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C35H38N4O5/c1-35(2,42)17-15-25-11-13-26(14-12-25)21-36-28-20-29-30(38-33(40)27-16-19-44-23-27)31(34(41)43-3)39(32(29)37-22-28)18-7-10-24-8-5-4-6-9-24/h4-6,8-9,11-14,20,22,27,36,42H,7,10,16,18-19,21,23H2,1-3H3,(H,38,40)
• InChIKey: PEJXTCYDSLHRNI-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-3-amido)-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-(oxolane-3-amido)-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}-1-(3-phenylpropyl)-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.245948
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 5.439136
• LogD (pH = 7.4): 5.44744
• Log P: 5.4476066
• 摩尔折射率: 170.8782 cm^3
• 极化性: 65.02638 Å^3
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 4.98
• LOG S: -9.99
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 12