(1S,6R)-3-{[2-(difluoromethoxy)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 822614
• 分子式: C15H18F2N2O2
• 平均质量: 296.3124264
• 单一同位素质量: 296.13363427
• SMILES: N1(C(=O)C[C@@H]2N[C@H](C1)CC2)Cc1c(OC(F)F)cccc1
• Canonical SMILES: FC(Oc1ccccc1CN1C[C@@H]2CC[C@H](CC1=O)N2)F
• InChI: InChI=1S/C15H18F2N2O2/c16-15(17)21-13-4-2-1-3-10(13)8-19-9-12-6-5-11(18-12)7-14(19)20/h1-4,11-12,15,18H,5-9H2/t11-,12+/m1/s1
• InChIKey: YJBHZYHHMXOISL-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-{[2-(difluoromethoxy)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-{[2-(difluoromethoxy)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-[2-(difluoromethoxy)benzyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.215598
• LogD (pH = 7.4): -0.62187237
• Log P: 2.009894
• 摩尔折射率: 73.0901 cm^3
• 极化性: 28.342772 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.59
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4