1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(3,4,5-trifluorophenyl)ethan-1-one

• ChemBase编号: 368481
• 分子式: C22H23F3N2O
• 平均质量: 388.4260296
• 单一同位素质量: 388.17624803
• SMILES: N1(C(=O)Cc2cc(c(c(c2)F)F)F)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)Cc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C22H23F3N2O/c23-19-8-17(9-20(24)22(19)25)10-21(28)27-13-16-6-7-18(14-27)26(12-16)11-15-4-2-1-3-5-15/h1-5,8-9,16,18H,6-7,10-14H2/t16-,18-/m1/s1
• InChIKey: LWTWNLRMUVHXIS-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(3,4,5-trifluorophenyl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(3,4,5-trifluorophenyl)ethanone
• 别名: (1R*,5R*)-6-benzyl-3-[(3,4,5-trifluorophenyl)acetyl]-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): 0.8819745
• LogD (pH = 7.4): 2.6175194
• Log P: 3.8211882
• 摩尔折射率: 102.1145 cm^3
• 极化性: 38.629246 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: 3.63
• LOG S: -5.13
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4