methyl 1-(2-methoxyethyl)-3-(2-phenylacetamido)-5-[(4,4,4-trifluorobutan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 406137
• 分子式: C24H27F3N4O4
• 平均质量: 492.4907896
• 单一同位素质量: 492.19844002
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC(CC(F)(F)F)C)NC(=O)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC(CC(F)(F)F)C)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C24H27F3N4O4/c1-15(13-24(25,26)27)29-17-12-18-20(30-19(32)11-16-7-5-4-6-8-16)21(23(33)35-3)31(9-10-34-2)22(18)28-14-17/h4-8,12,14-15,29H,9-11,13H2,1-3H3,(H,30,32)
• InChIKey: KRYZKTKXLOBGHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methoxyethyl)-3-(2-phenylacetamido)-5-[(4,4,4-trifluorobutan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-(2-methoxyethyl)-3-(2-phenylacetamido)-5-[(4,4,4-trifluorobutan-2-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-(2-methoxyethyl)-3-[(phenylacetyl)amino]-5-[(3,3,3-trifluoro-1-methylpropyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.270284
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.011686
• LogD (pH = 7.4): 4.0208235
• Log P: 4.020999
• 摩尔折射率: 126.8826 cm^3
• 极化性: 46.78804 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.68
• LOG S: -7.31
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9