1,7,7-trimethyl-4-(3-methylpiperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one

• ChemBase编号: 193215
• 分子式: C17H27NO2
• 平均质量: 277.40178
• 单一同位素质量: 277.20417911
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)C12CCC(C2(C)C)(C(=O)C1)C
• InChI: InChI=1S/C17H27NO2/c1-12-6-5-9-18(11-12)14(20)17-8-7-16(4,13(19)10-17)15(17,2)3/h12H,5-11H2,1-4H3
• InChIKey: HKIBCRLHCNTBQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7,7-trimethyl-4-(3-methylpiperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
• IUPAC传统名: 1,7,7-trimethyl-4-(3-methylpiperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one

登记号

• PubChem SID: 164249125
• PubChem CID: 2921570

理论计算性质

• Acid pKa: 18.130075
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9004493
• LogD (pH = 7.4): 2.9004736
• Log P: 2.9004738
• 摩尔折射率: 78.9135 cm^3
• 极化性: 31.13381 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

• 简要说明: Rotamers
• 分类: Rare Derivatives of Natural Compounds