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

• ChemBase编号: 193150
• 分子式: C16H25NO3
• 平均质量: 279.3746
• 单一同位素质量: 279.18344367
• SMILES: C12(C(=O)N3C(C)CCCC3)OC(=O)C(C1(C)C)(CC2)C
• Canonical SMILES: CC1CCCCN1C(=O)C12CCC(C2(C)C)(C(=O)O1)C
• InChI: InChI=1S/C16H25NO3/c1-11-7-5-6-10-17(11)12(18)16-9-8-15(4,13(19)20-16)14(16,2)3/h11H,5-10H2,1-4H3
• InChIKey: XJKPZBQMOYTSPX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249060
• PubChem CID: 2920991

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6358097
• LogD (pH = 7.4): 2.6358097
• Log P: 2.6358097
• 摩尔折射率: 75.0937 cm^3
• 极化性: 30.000202 Å^3
• 极化表面积: 46.61 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