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

• ChemBase编号: 670557
• 分子式: C33H34N4O5
• 平均质量: 566.64686
• 单一同位素质量: 566.25292021
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCc1ccc(C#CC(O)(C)C)cc1)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)c1ccccc1)cc(cn2)NCc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C33H34N4O5/c1-33(2,40)16-15-22-11-13-23(14-12-22)19-34-25-18-27-28(36-31(38)24-8-5-4-6-9-24)29(32(39)41-3)37(30(27)35-20-25)21-26-10-7-17-42-26/h4-6,8-9,11-14,18,20,26,34,40H,7,10,17,19,21H2,1-3H3,(H,36,38)
• InChIKey: RIZCEWDZMSQGRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-benzamido-5-({[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}amino)-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-benzamido-5-({[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}amino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(benzoylamino)-5-{[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]amino}-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.560572
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 5.122351
• LogD (pH = 7.4): 5.130221
• Log P: 5.1303225
• 摩尔折射率: 161.8391 cm^3
• 极化性: 61.395527 Å^3
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 4.29
• LOG S: -9.8
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 10