methyl 1-(2-methoxyethyl)-5-[(3-phenylbutyl)amino]-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 383181
• 分子式: C31H36N4O4
• 平均质量: 528.64194
• 单一同位素质量: 528.27365565
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCCC(c1ccccc1)C)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCCC(c1ccccc1)C)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C31H36N4O4/c1-22(24-12-8-5-9-13-24)16-17-32-25-20-26-28(34-27(36)15-14-23-10-6-4-7-11-23)29(31(37)39-3)35(18-19-38-2)30(26)33-21-25/h4-13,20-22,32H,14-19H2,1-3H3,(H,34,36)
• InChIKey: KMMREJYEESNQOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.374108
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.6942163
• LogD (pH = 7.4): 5.7058992
• Log P: 5.706095
• 摩尔折射率: 155.6801 cm^3
• 极化性: 58.880352 Å^3
• 极化表面积: 94.48 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: 6
• 质子供体: 2
• Log P: 6.34
• LOG S: -8.88
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 12