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

• ChemBase编号: 530165
• 分子式: C24H30N4O6
• 平均质量: 470.5182
• 单一同位素质量: 470.2165347
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCC(O)CO)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCC(CO)O)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C24H30N4O6/c1-33-11-10-28-22(24(32)34-2)21(27-20(31)9-8-16-6-4-3-5-7-16)19-12-17(13-26-23(19)28)25-14-18(30)15-29/h3-7,12-13,18,25,29-30H,8-11,14-15H2,1-2H3,(H,27,31)
• InChIKey: GBTVCBCFCHSIPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(2,3-dihydroxypropyl)amino]-1-(2-methoxyethyl)-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(2,3-dihydroxypropyl)amino]-1-(2-methoxyethyl)-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2,3-dihydroxypropyl)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: 11.373058
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 1.6329387
• LogD (pH = 7.4): 1.6407905
• Log P: 1.6409361
• 摩尔折射率: 129.4177 cm^3
• 极化性: 48.799217 Å^3
• 极化表面积: 134.94 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 4
• Log P: 2.41
• LOG S: -5.35
• 极化表面积: 134.94 Å^2
• 可自由旋转的化学键: 11