(1S,6R)-9-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 588198
• 分子式: C14H19F3N4
• 平均质量: 300.3226696
• 单一同位素质量: 300.15618129
• SMILES: c1(N2[C@@H]3CC[C@H]2CNCC3)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: FC(CCc1ccnc(n1)N1[C@H]2CCNC[C@@H]1CC2)(F)F
• InChI: InChI=1S/C14H19F3N4/c15-14(16,17)6-3-10-4-8-19-13(20-10)21-11-1-2-12(21)9-18-7-5-11/h4,8,11-12,18H,1-3,5-7,9H2/t11-,12+/m1/s1
• InChIKey: WWZXEZIBQUGDER-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-9-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.83446735
• LogD (pH = 7.4): 0.17832428
• Log P: 2.3525646
• 摩尔折射率: 74.2018 cm^3
• 极化性: 27.371964 Å^3
• 极化表面积: 41.05 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: 2.37
• LOG S: -2.41
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3