(1R,3S)-7-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase编号: 328537
• 分子式: C16H19F4NO2
• 平均质量: 333.3211728
• 单一同位素质量: 333.13519173
• SMILES: C12([C@H](C[C@H]1O)O)CCN(Cc1c(cc(C(F)(F)F)cc1)F)CC2
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)Cc1ccc(cc1F)C(F)(F)F)O
• InChI: InChI=1S/C16H19F4NO2/c17-12-7-11(16(18,19)20)2-1-10(12)9-21-5-3-15(4-6-21)13(22)8-14(15)23/h1-2,7,13-14,22-23H,3-6,8-9H2/t13-,14+
• InChIKey: BRGIXETXNAPEAG-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-7-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC传统名: (1R,3S)-7-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-7-azaspiro[3.5]nonane-1,3-diol
• 别名: (1R*,3S*)-7-[2-fluoro-4-(trifluoromethyl)benzyl]-7-azaspiro[3.5]nonane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.38174
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.20279767
• LogD (pH = 7.4): 1.447016
• Log P: 1.819052
• 摩尔折射率: 77.7427 cm^3
• 极化性: 29.098722 Å^3
• 极化表面积: 43.7 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: 1.11
• LOG S: -1.57
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3