N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-4,4,4-trifluorobutanamide

• ChemBase编号: 824415
• 分子式: C15H18F3N3O3
• 平均质量: 345.3169296
• 单一同位素质量: 345.13002611
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CCC(F)(F)F)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)CCC(F)(F)F
• InChI: InChI=1S/C15H18F3N3O3/c1-3-21-8-11-10(14(21)23)6-9(13(20-11)24-2)7-19-12(22)4-5-15(16,17)18/h6H,3-5,7-8H2,1-2H3,(H,19,22)
• InChIKey: OFQNNKUBUFMIMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-4,4,4-trifluorobutanamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-4,4,4-trifluorobutanamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-4,4,4-trifluorobutanamide

理论计算性质

JChem

• Acid pKa: 12.428004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9597383
• LogD (pH = 7.4): 0.9597367
• Log P: 0.95974034
• 摩尔折射率: 80.259 cm^3
• 极化性: 29.491377 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.11
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7