(1R,3S)-1,3-dihydroxy-N-[3-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carboxamide

• ChemBase编号: 449620
• 分子式: C16H19F3N2O3
• 平均质量: 344.3288696
• 单一同位素质量: 344.13477714
• SMILES: C12([C@H](C[C@H]1O)O)CCN(C(=O)Nc1cc(C(F)(F)F)ccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)[C@H](O)C[C@@H]2O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N2O3/c17-16(18,19)10-2-1-3-11(8-10)20-14(24)21-6-4-15(5-7-21)12(22)9-13(15)23/h1-3,8,12-13,22-23H,4-7,9H2,(H,20,24)/t12-,13+
• InChIKey: UPBDBUNURWEZBD-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-1,3-dihydroxy-N-[3-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carboxamide
• IUPAC传统名: (1R,3S)-1,3-dihydroxy-N-[3-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carboxamide
• 别名: (1R*,3S*)-1,3-dihydroxy-N-[3-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.144913
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.0864702
• LogD (pH = 7.4): 1.0864695
• Log P: 1.0864702
• 摩尔折射率: 82.3167 cm^3
• 极化性: 30.254223 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.57
• LOG S: -3.05
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2