(1R,5R)-6-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 713262
• 分子式: C18H23F4N3O
• 平均质量: 373.3883328
• 单一同位素质量: 373.17772525
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(Cc3c(C(F)(F)F)ccc(c3)F)C[C@H](C1)CC2
• Canonical SMILES: Fc1ccc(c(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)C(F)(F)F
• InChI: InChI=1S/C18H23F4N3O/c1-23(2)17(26)25-9-12-3-5-15(11-25)24(8-12)10-13-7-14(19)4-6-16(13)18(20,21)22/h4,6-7,12,15H,3,5,8-11H2,1-2H3/t12-,15-/m1/s1
• InChIKey: NCUIWBOEUPICIE-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[5-fluoro-2-(trifluoromethyl)benzyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3448217
• LogD (pH = 7.4): 2.589322
• Log P: 2.6930997
• 摩尔折射率: 91.4036 cm^3
• 极化性: 33.826035 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.58
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3