(3aR,5R,6S,7aS)-5,6-dihydroxy-N-(2,3,4-trifluorophenyl)-octahydro-1H-isoindole-2-carboxamide

• ChemBase编号: 706922
• 分子式: C15H17F3N2O3
• 平均质量: 330.3022896
• 单一同位素质量: 330.11912707
• SMILES: N1(C(=O)Nc2c(c(c(cc2)F)F)F)C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)C(=O)Nc1ccc(c(c1F)F)F
• InChI: InChI=1S/C15H17F3N2O3/c16-9-1-2-10(14(18)13(9)17)19-15(23)20-5-7-3-11(21)12(22)4-8(7)6-20/h1-2,7-8,11-12,21-22H,3-6H2,(H,19,23)/t7-,8+,11+,12-
• InChIKey: PUBWCZNEVXTRFZ-IVQVNHIISA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,6S,7aS)-5,6-dihydroxy-N-(2,3,4-trifluorophenyl)-octahydro-1H-isoindole-2-carboxamide
• IUPAC传统名: (3aR,5R,6S,7aS)-5,6-dihydroxy-N-(2,3,4-trifluorophenyl)-octahydroisoindole-2-carboxamide
• 别名: (3aR*,5R*,6S*,7aS*)-5,6-dihydroxy-N-(2,3,4-trifluorophenyl)octahydro-2H-isoindole-2-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 11.320073
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.85240036
• LogD (pH = 7.4): 0.85235137
• Log P: 0.852401
• 摩尔折射率: 76.9553 cm^3
• 极化性: 28.361856 Å^3
• 极化表面积: 72.8 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 3
• Log P: 0.37
• LOG S: -1.93
• 极化表面积: 72.8 Å^2