(1R,3S,5S)-8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 533940
• 分子式: C14H18F3N3O
• 平均质量: 301.3074296
• 单一同位素质量: 301.14019687
• SMILES: c1(N2[C@H]3C[C@@H](C[C@@H]2CC3)O)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H18F3N3O/c15-14(16,17)5-3-9-4-6-18-13(19-9)20-10-1-2-11(20)8-12(21)7-10/h4,6,10-12,21H,1-3,5,7-8H2/t10-,11+,12+
• InChIKey: NWYIOIFHZQJDHF-GDNZZTSVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.159085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.137881
• LogD (pH = 7.4): 2.146482
• Log P: 2.1465929
• 摩尔折射率: 72.3053 cm^3
• 极化性: 26.547512 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.17
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3