4,7,7-trimethyl-N-(4-methylpiperazin-1-yl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 193287
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)NN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)NC(=O)C12CCC(C2(C)C)(C(=O)C1)C
• InChI: InChI=1S/C16H27N3O2/c1-14(2)15(3)5-6-16(14,11-12(15)20)13(21)17-19-9-7-18(4)8-10-19/h5-11H2,1-4H3,(H,17,21)
• InChIKey: JHRSBSSDRZZTTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,7,7-trimethyl-N-(4-methylpiperazin-1-yl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: 4,7,7-trimethyl-N-(4-methylpiperazin-1-yl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide

登记号

• PubChem SID: 164249197
• PubChem CID: 3517832

理论计算性质

• Acid pKa: 12.471881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24200518
• LogD (pH = 7.4): 0.8800889
• Log P: 0.95419675
• 摩尔折射率: 81.65 cm^3
• 极化性: 32.25077 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 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