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

• ChemBase编号: 192975
• 分子式: C16H26N2O2
• 平均质量: 278.38984
• 单一同位素质量: 278.19942808
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)C12CCC(C2(C)C)(C(=O)C1)C
• InChI: InChI=1S/C16H26N2O2/c1-14(2)15(3)5-6-16(14,11-12(15)19)13(20)18-9-7-17(4)8-10-18/h5-11H2,1-4H3
• InChIKey: ZMBSZRAWHINMPB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248885
• PubChem CID: 2898016

理论计算性质

• Acid pKa: 18.16878
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8131736
• LogD (pH = 7.4): 1.5096567
• Log P: 1.5322545
• 摩尔折射率: 78.35 cm^3
• 极化性: 30.821413 Å^3
• 极化表面积: 40.62 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: Rare Derivatives of Natural Compounds