(1S,4S)-2-(2-fluorophenyl)-5-{[4-(trifluoromethoxy)phenyl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 853170
• 分子式: C19H16F4N2O2
• 平均质量: 380.3361528
• 单一同位素质量: 380.11479064
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1ccc(OC(F)(F)F)cc1)c1c(F)cccc1
• Canonical SMILES: O=C1[C@@H]2C[C@H](N1c1ccccc1F)CN2Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C19H16F4N2O2/c20-15-3-1-2-4-16(15)25-13-9-17(18(25)26)24(11-13)10-12-5-7-14(8-6-12)27-19(21,22)23/h1-8,13,17H,9-11H2/t13-,17-/m0/s1
• InChIKey: JIBPVWQZFCMWOS-GUYCJALGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2-fluorophenyl)-5-{[4-(trifluoromethoxy)phenyl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2-fluorophenyl)-5-{[4-(trifluoromethoxy)phenyl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(2-fluorophenyl)-5-[4-(trifluoromethoxy)benzyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.334587
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.819445
• LogD (pH = 7.4): 4.244151
• Log P: 4.2534404
• 摩尔折射率: 85.7081 cm^3
• 极化性: 33.766003 Å^3
• 极化表面积: 32.78 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: 4.99
• LOG S: -3.68
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4