(1S,5R)-3-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 555374
• 分子式: C18H22F4N2O2
• 平均质量: 374.3730928
• 单一同位素质量: 374.16174083
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1cc(C(F)(F)F)ccc1F)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C18H22F4N2O2/c1-26-7-6-24-15-4-2-12(17(24)25)9-23(11-15)10-13-8-14(18(20,21)22)3-5-16(13)19/h3,5,8,12,15H,2,4,6-7,9-11H2,1H3/t12-,15+/m0/s1
• InChIKey: AUOGBPROCVZYML-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[2-fluoro-5-(trifluoromethyl)benzyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.564533
• LogD (pH = 7.4): 2.2369802
• Log P: 2.6458871
• 摩尔折射率: 89.379 cm^3
• 极化性: 33.42166 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.91
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6