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

• ChemBase编号: 848801
• 分子式: C24H30N4O6
• 平均质量: 470.5182
• 单一同位素质量: 470.2165347
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCC(O)CO)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(NCC(CO)O)cn2)CCCc1ccccc1
• InChI: InChI=1S/C24H30N4O6/c1-33-15-20(31)27-21-19-11-17(25-13-18(30)14-29)12-26-23(19)28(22(21)24(32)34-2)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-12,18,25,29-30H,6,9-10,13-15H2,1-2H3,(H,27,31)
• InChIKey: JILHISKBBKCQQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(2,3-dihydroxypropyl)amino]-3-(2-methoxyacetamido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(2,3-dihydroxypropyl)amino]-3-(2-methoxyacetamido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2,3-dihydroxypropyl)amino]-3-[(methoxyacetyl)amino]-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.7596245
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 1.6842307
• LogD (pH = 7.4): 1.6922979
• Log P: 1.6925846
• 摩尔折射率: 129.4733 cm^3
• 极化性: 48.725674 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: 2.65
• LOG S: -5.17
• 极化表面积: 134.94 Å^2
• 可自由旋转的化学键: 11