1-[(1R,5R)-6-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 379718
• 分子式: C17H20F4N2O
• 平均质量: 344.3471128
• 单一同位素质量: 344.15117615
• SMILES: N1(C(=O)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(C(F)(F)F)c(cc1)F
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C17H20F4N2O/c1-11(24)22-8-13-2-4-14(10-22)23(9-13)7-12-3-5-16(18)15(6-12)17(19,20)21/h3,5-6,13-14H,2,4,7-10H2,1H3/t13-,14+/m0/s1
• InChIKey: XWMKXPNHODFABG-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-acetyl-6-[4-fluoro-3-(trifluoromethyl)benzyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2887642
• LogD (pH = 7.4): 2.4877903
• Log P: 2.579293
• 摩尔折射率: 82.9335 cm^3
• 极化性: 30.844433 Å^3
• 极化表面积: 23.55 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: 2.55
• LOG S: -3.89
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3