methyl 5-{[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]amino}-1-(2-methoxyethyl)-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 326178
• 分子式: C32H36N4O6
• 平均质量: 572.65144
• 单一同位素质量: 572.26348489
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCC(Cc1cc2c(OCO2)cc1)C)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCC(Cc1ccc2c(c1)OCO2)C)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C32H36N4O6/c1-21(15-23-9-11-26-27(16-23)42-20-41-26)18-33-24-17-25-29(35-28(37)12-10-22-7-5-4-6-8-22)30(32(38)40-3)36(13-14-39-2)31(25)34-19-24/h4-9,11,16-17,19,21,33H,10,12-15,18,20H2,1-3H3,(H,35,37)
• InChIKey: HYIXQTQWEWSSMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]amino}-1-(2-methoxyethyl)-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]amino}-1-(2-methoxyethyl)-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino}-1-(2-methoxyethyl)-3-[(3-phenylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.374107
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 5.3957953
• LogD (pH = 7.4): 5.4070916
• Log P: 5.4072824
• 摩尔折射率: 161.37 cm^3
• 极化性: 61.350685 Å^3
• 极化表面积: 112.94 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: 8
• 质子供体: 2
• Log P: 5.9
• LOG S: -8.03
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 12