(1R,5R)-6-benzyl-3-[4-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 684252
• 分子式: C22H23F3N2O
• 平均质量: 388.4260296
• 单一同位素质量: 388.17624803
• SMILES: N1(C(=O)c2ccc(C(F)(F)F)cc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H23F3N2O/c23-22(24,25)19-9-7-18(8-10-19)21(28)27-14-17-6-11-20(15-27)26(13-17)12-16-4-2-1-3-5-16/h1-5,7-10,17,20H,6,11-15H2/t17-,20-/m1/s1
• InChIKey: DEBIUJAVQBRZIC-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-3-[4-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-benzyl-3-[4-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-benzyl-3-[4-(trifluoromethyl)benzoyl]-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): 1.4856284
• LogD (pH = 7.4): 3.2488844
• Log P: 4.290766
• 摩尔折射率: 103.3876 cm^3
• 极化性: 38.51586 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.6
• LOG S: -5.11
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4