(1R,3S)-7-[2-amino-4-(trifluoromethyl)pyrimidine-5-carbonyl]-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase编号: 699294
• 分子式: C14H17F3N4O3
• 平均质量: 346.3049896
• 单一同位素质量: 346.12527508
• SMILES: c1(c(C(F)(F)F)nc(nc1)N)C(=O)N1CCC2([C@H](C[C@H]2O)O)CC1
• Canonical SMILES: Nc1ncc(c(n1)C(F)(F)F)C(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2O
• InChI: InChI=1S/C14H17F3N4O3/c15-14(16,17)10-7(6-19-12(18)20-10)11(24)21-3-1-13(2-4-21)8(22)5-9(13)23/h6,8-9,22-23H,1-5H2,(H2,18,19,20)/t8-,9+
• InChIKey: MXAWCHFLFCOPLH-DTORHVGOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-7-[2-amino-4-(trifluoromethyl)pyrimidine-5-carbonyl]-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC传统名: (1R,3S)-7-[2-amino-4-(trifluoromethyl)pyrimidine-5-carbonyl]-7-azaspiro[3.5]nonane-1,3-diol
• 别名: (1R*,3S*)-7-{[2-amino-4-(trifluoromethyl)-5-pyrimidinyl]carbonyl}-7-azaspiro[3.5]nonane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.350758
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.65488786
• LogD (pH = 7.4): -0.6548547
• Log P: -0.6548543
• 摩尔折射率: 78.7941 cm^3
• 极化性: 28.494402 Å^3
• 极化表面积: 112.57 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: 5
• 质子供体: 3
• Log P: -0.81
• LOG S: -2.34
• 极化表面积: 112.57 Å^2
• 可自由旋转的化学键: 2