(1R,5R)-6-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 441203
• 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(C[C@H](C1)CC2)Cc1cc(c(C(F)(F)F)cc1)F
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(c(c1)F)C(F)(F)F)N(C)C
• InChI: InChI=1S/C18H23F4N3O/c1-23(2)17(26)25-10-13-3-5-14(11-25)24(9-13)8-12-4-6-15(16(19)7-12)18(20,21)22/h4,6-7,13-14H,3,5,8-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: MWZDKUGFWSFCAG-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[3-fluoro-4-(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): 0.78065634
• LogD (pH = 7.4): 2.3828976
• Log P: 2.6930997
• 摩尔折射率: 91.4036 cm^3
• 极化性: 33.82562 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: 3.02
• LOG S: -4.5
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3