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

• ChemBase编号: 519565
• 分子式: C20H17F3N2O4
• 平均质量: 406.3551896
• 单一同位素质量: 406.11404169
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C2)Cc1ccc(OC(F)(F)F)cc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C1[C@@H]2C[C@H](N1c1ccc3c(c1)OCO3)CN2Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C20H17F3N2O4/c21-20(22,23)29-15-4-1-12(2-5-15)9-24-10-14-7-16(24)19(26)25(14)13-3-6-17-18(8-13)28-11-27-17/h1-6,8,14,16H,7,9-11H2/t14-,16-/m0/s1
• InChIKey: XRBYXWHHQGVVRF-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 3.7114377
• Log P: 3.733972
• 摩尔折射率: 91.2586 cm^3
• 极化性: 36.56481 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 17.39264
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0159023

Provided by Chembridge

• Log P: 4.71
• LOG S: -2.35
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0