1,7,7-trimethyl-4-(pyrrolidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one

• ChemBase编号: 193231
• 分子式: C15H23NO2
• 平均质量: 249.34862
• 单一同位素质量: 249.17287898
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)N1CCCC1
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)C1)C)N1CCCC1
• InChI: InChI=1S/C15H23NO2/c1-13(2)14(3)6-7-15(13,10-11(14)17)12(18)16-8-4-5-9-16/h4-10H2,1-3H3
• InChIKey: DYEOYMXPFGTZNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7,7-trimethyl-4-(pyrrolidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
• IUPAC传统名: 1,7,7-trimethyl-4-(pyrrolidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one

登记号

• PubChem SID: 164249141
• PubChem CID: 2897977

理论计算性质

• Acid pKa: 18.170225
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.090926
• LogD (pH = 7.4): 2.0909321
• Log P: 2.0909324
• 摩尔折射率: 69.8409 cm^3
• 极化性: 27.453669 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds