7-[(diphenylphosphoroso)methyl]-1,7-dimethylbicyclo[2.2.1]heptan-2-one

• ChemBase编号: 82025
• 分子式: C22H25O2P
• 平均质量: 352.406461
• 单一同位素质量: 352.15921667
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)CC1(C2(C(=O)CC1CC2)C)C
• Canonical SMILES: O=C1CC2C(C1(C)CC2)(C)CP(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H25O2P/c1-21-14-13-17(15-20(21)23)22(21,2)16-25(24,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17H,13-16H2,1-2H3
• InChIKey: WGNZYPKNUMNPEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(diphenylphosphoroso)methyl]-1,7-dimethylbicyclo[2.2.1]heptan-2-one
• IUPAC传统名: 7-[(diphenylphosphoroso)methyl]-1,7-dimethylbicyclo[2.2.1]heptan-2-one
• 别名: 7-[(diphenylphosphoryl)methyl]-1,7-dimethylbicyclo[2.2.1]heptan-2-one

登记号

• MDL号: MFCD00702838
• PubChem SID: 162069144
• PubChem CID: 608799

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.3561
• LogD (pH = 7.4): 5.3561
• Log P: 5.3561
• 摩尔折射率: 101.3492 cm^3
• 极化性: 40.381046 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false