[(3aS,6aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-octahydrocyclopenta[c]pyrrol-3a-yl]methanol

• ChemBase编号: 550712
• 分子式: C13H16F3N3O
• 平均质量: 287.2808496
• 单一同位素质量: 287.12454681
• SMILES: N1(c2nc(C(F)(F)F)ccn2)C[C@]2([C@@H](C1)CCC2)CO
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C13H16F3N3O/c14-13(15,16)10-3-5-17-11(18-10)19-6-9-2-1-4-12(9,7-19)8-20/h3,5,9,20H,1-2,4,6-8H2/t9-,12+/m1/s1
• InChIKey: UATQKWXYVOHMBJ-SKDRFNHKSA-N

名称和登记号

名称

• IUPAC标准名: [(3aS,6aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC传统名: [(3aS,6aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• 别名: [(3aS*,6aS*)-2-[4-(trifluoromethyl)pyrimidin-2-yl]hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.059769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3135853
• LogD (pH = 7.4): 2.3140736
• Log P: 2.3140798
• 摩尔折射率: 68.1544 cm^3
• 极化性: 24.802607 Å^3
• 极化表面积: 49.25 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: 1
• Log P: 2.23
• LOG S: -3.57
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3