1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2,4-difluorophenyl)ethan-1-one

• ChemBase编号: 475933
• 分子式: C20H24F2N2O2
• 平均质量: 362.4135664
• 单一同位素质量: 362.18058446
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)Cc3c(cc(cc3)F)F)C[C@H](C1)CC2
• Canonical SMILES: Fc1ccc(c(c1)F)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C20H24F2N2O2/c21-16-6-5-15(18(22)9-16)8-19(25)24-11-13-4-7-17(24)12-23(10-13)20(26)14-2-1-3-14/h5-6,9,13-14,17H,1-4,7-8,10-12H2/t13-,17+/m0/s1
• InChIKey: VAGOQOPUAFOEGB-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2,4-difluorophenyl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2,4-difluorophenyl)ethanone
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-[(2,4-difluorophenyl)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): 2.405271
• LogD (pH = 7.4): 2.4052725
• Log P: 2.4052725
• 摩尔折射率: 93.5569 cm^3
• 极化性: 35.73843 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.07
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3