2-[(1S,5R)-6-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 508748
• 分子式: C19H25F4N3O
• 平均质量: 387.4149128
• 单一同位素质量: 387.19337532
• SMILES: c1(C(F)(F)F)c(ccc(CN2[C@H]3CN(CC(=O)N(C)C)C[C@@H](C2)CC3)c1)F
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C19H25F4N3O/c1-24(2)18(27)12-25-8-14-3-5-15(11-25)26(10-14)9-13-4-6-17(20)16(7-13)19(21,22)23/h4,6-7,14-15H,3,5,8-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: QLOXLKHGRNRENA-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-6-[4-fluoro-3-(trifluoromethyl)benzyl]-3,6-diazabicyclo[3.2.2]non-3-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2533064
• LogD (pH = 7.4): 1.5256761
• Log P: 2.4707916
• 摩尔折射率: 96.3625 cm^3
• 极化性: 36.000496 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.8
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5