methyl 5-({[4-(2-hydroxyethoxy)phenyl]methyl}amino)-3-(oxolane-3-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 324713
• 分子式: C31H34N4O6
• 平均质量: 558.62486
• 单一同位素质量: 558.24783483
• SMILES: c1(n(c2c(c1NC(=O)C1COCC1)cc(NCc1ccc(cc1)OCCO)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: OCCOc1ccc(cc1)CNc1cnc2c(c1)c(NC(=O)C1CCOC1)c(n2CCc1ccccc1)C(=O)OC
• InChI: InChI=1S/C31H34N4O6/c1-39-31(38)28-27(34-30(37)23-12-15-40-20-23)26-17-24(32-18-22-7-9-25(10-8-22)41-16-14-36)19-33-29(26)35(28)13-11-21-5-3-2-4-6-21/h2-10,17,19,23,32,36H,11-16,18,20H2,1H3,(H,34,37)
• InChIKey: PRUYQXDAUSQWDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-({[4-(2-hydroxyethoxy)phenyl]methyl}amino)-3-(oxolane-3-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-({[4-(2-hydroxyethoxy)phenyl]methyl}amino)-3-(oxolane-3-amido)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[4-(2-hydroxyethoxy)benzyl]amino}-1-(2-phenylethyl)-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.247124
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 3.7432044
• LogD (pH = 7.4): 3.751453
• Log P: 3.7516189
• 摩尔折射率: 157.5279 cm^3
• 极化性: 59.454815 Å^3
• 极化表面积: 123.94 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 3
• Log P: 4.12
• LOG S: -7.17
• 极化表面积: 123.94 Å^2
• 可自由旋转的化学键: 12