methyl 1-(2-methoxyethyl)-3-(3-phenylpropanamido)-5-({[3-(trifluoromethyl)phenyl]methyl}amino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 355539
• 分子式: C29H29F3N4O4
• 平均质量: 554.5601696
• 单一同位素质量: 554.21409009
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCc1cc(C(F)(F)F)ccc1)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCc1cccc(c1)C(F)(F)F)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C29H29F3N4O4/c1-39-14-13-36-26(28(38)40-2)25(35-24(37)12-11-19-7-4-3-5-8-19)23-16-22(18-34-27(23)36)33-17-20-9-6-10-21(15-20)29(30,31)32/h3-10,15-16,18,33H,11-14,17H2,1-2H3,(H,35,37)
• InChIKey: AVYJITHKGYPYSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.374089
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.5556145
• LogD (pH = 7.4): 5.563548
• Log P: 5.5636945
• 摩尔折射率: 147.7492 cm^3
• 极化性: 54.44155 Å^3
• 极化表面积: 94.48 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: 6
• 质子供体: 2
• Log P: 5.79
• LOG S: -9.29
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10