4,7,7-trimethyl-N-(3-methylpyridin-2-yl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 193039
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)Nc1ncccc1C
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)C1)C)Nc1ncccc1C
• InChI: InChI=1S/C17H22N2O2/c1-11-6-5-9-18-13(11)19-14(21)17-8-7-16(4,12(20)10-17)15(17,2)3/h5-6,9H,7-8,10H2,1-4H3,(H,18,19,21)
• InChIKey: DTSUIFDTPSXOAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,7,7-trimethyl-N-(3-methylpyridin-2-yl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: 4,7,7-trimethyl-N-(3-methylpyridin-2-yl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide

登记号

• PubChem SID: 164248949
• PubChem CID: 2928316

理论计算性质

• Acid pKa: 12.019538
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3240888
• LogD (pH = 7.4): 3.3686216
• Log P: 3.3692336
• 摩尔折射率: 82.1594 cm^3
• 极化性: 31.26811 Å^3
• 极化表面积: 59.06 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: Rare Derivatives of Natural Compounds