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

• ChemBase编号: 720048
• 分子式: C18H22F3N3O3
• 平均质量: 385.3807896
• 单一同位素质量: 385.16132624
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CCC(F)(F)F)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CCC(F)(F)F)C1CCCC1
• InChI: InChI=1S/C18H22F3N3O3/c1-27-16-11(9-22-15(25)6-7-18(19,20)21)8-13-14(23-16)10-24(17(13)26)12-4-2-3-5-12/h8,12H,2-7,9-10H2,1H3,(H,22,25)
• InChIKey: YMTMOZPQXGNTCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-cyclopentyl-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-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-4,4,4-trifluorobutanamide
• 别名: N-[(6-cyclopentyl-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: 12.5923195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9576322
• LogD (pH = 7.4): 1.9576317
• Log P: 1.9576342
• 摩尔折射率: 91.9236 cm^3
• 极化性: 34.21504 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: 1.42
• LOG S: -3.22
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7