2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase编号: 437904
• 分子式: C15H18F3N3O3
• 平均质量: 345.3169296
• 单一同位素质量: 345.13002611
• SMILES: c1(N2C[C@@H]3[C@H](C2)C[C@@H]([C@H](C3)O)O)c(C(=O)N)ccc(n1)C(F)(F)F
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)c1nc(ccc1C(=O)N)C(F)(F)F
• InChI: InChI=1S/C15H18F3N3O3/c16-15(17,18)12-2-1-9(13(19)24)14(20-12)21-5-7-3-10(22)11(23)4-8(7)6-21/h1-2,7-8,10-11,22-23H,3-6H2,(H2,19,24)/t7-,8+,10-,11-/m0/s1
• InChIKey: GTIBNGLTEXHBJL-OEIWMXHLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC传统名: 2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
• 别名: 2-[(3aR*,5S*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]-6-(trifluoromethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.397892
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.67190427
• LogD (pH = 7.4): 0.67194587
• Log P: 0.6719463
• 摩尔折射率: 80.2383 cm^3
• 极化性: 29.276314 Å^3
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.12
• LOG S: -2.67
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 3