1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 411898
• 分子式: C17H20F3NO3
• 平均质量: 343.3408096
• 单一同位素质量: 343.13952817
• SMILES: C12([C@H](C[C@H]1O)O)CCN(C(=O)Cc1cc(C(F)(F)F)ccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)[C@H](O)C[C@@H]2O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H20F3NO3/c18-17(19,20)12-3-1-2-11(8-12)9-15(24)21-6-4-16(5-7-21)13(22)10-14(16)23/h1-3,8,13-14,22-23H,4-7,9-10H2/t13-,14+
• InChIKey: GZYGTGAHKPOGDT-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
• 别名: (1R*,3S*)-7-{[3-(trifluoromethyl)phenyl]acetyl}-7-azaspiro[3.5]nonane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.381698
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.013111
• LogD (pH = 7.4): 1.013111
• Log P: 1.0131111
• 摩尔折射率: 81.9068 cm^3
• 极化性: 30.90335 Å^3
• 极化表面积: 60.77 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: 3
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.81
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3