methyl 5-({[3-(2-hydroxyethoxy)phenyl]methyl}amino)-3-(2-methoxyacetamido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 654532
• 分子式: C30H34N4O6
• 平均质量: 546.61416
• 单一同位素质量: 546.24783483
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCc1cc(OCCO)ccc1)NC(=O)COC)C(=O)OC
• Canonical SMILES: OCCOc1cccc(c1)CNc1cnc2c(c1)c(NC(=O)COC)c(n2CCCc1ccccc1)C(=O)OC
• InChI: InChI=1S/C30H34N4O6/c1-38-20-26(36)33-27-25-17-23(31-18-22-10-6-12-24(16-22)40-15-14-35)19-32-29(25)34(28(27)30(37)39-2)13-7-11-21-8-4-3-5-9-21/h3-6,8-10,12,16-17,19,31,35H,7,11,13-15,18,20H2,1-2H3,(H,33,36)
• InChIKey: BBEGHPVIRSNHFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.75985
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 3.88129
• LogD (pH = 7.4): 3.8894339
• Log P: 3.8897214
• 摩尔折射率: 154.5866 cm^3
• 极化性: 58.341278 Å^3
• 极化表面积: 123.94 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 3
• Log P: 4.2
• LOG S: -7.33
• 极化表面积: 123.94 Å^2
• 可自由旋转的化学键: 13