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

• ChemBase编号: 524463
• 分子式: C22H23F3N2O
• 平均质量: 388.4260296
• 单一同位素质量: 388.17624803
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(C(F)(F)F)ccc1)Cc1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H23F3N2O/c23-22(24,25)19-8-4-7-17(11-19)12-26-14-18-9-10-20(15-26)27(21(18)28)13-16-5-2-1-3-6-16/h1-8,11,18,20H,9-10,12-15H2/t18-,20+/m0/s1
• InChIKey: YEXSIWGELHGQDU-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6348925
• LogD (pH = 7.4): 4.086031
• Log P: 4.274634
• 摩尔折射率: 102.7317 cm^3
• 极化性: 38.722374 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.84
• LOG S: -5.31
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5