1-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl}piperidine-3-carboxylic acid

• ChemBase编号: 195871
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)N1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)C12CCC(C2(C)C)(C(=O)C1)C
• InChI: InChI=1S/C17H25NO4/c1-15(2)16(3)6-7-17(15,9-12(16)19)14(22)18-8-4-5-11(10-18)13(20)21/h11H,4-10H2,1-3H3,(H,20,21)
• InChIKey: YOFGYQIZDUGKMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl}piperidine-3-carboxylic acid
• IUPAC传统名: 1-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl}piperidine-3-carboxylic acid

登记号

• PubChem SID: 164251781
• PubChem CID: 3760196

理论计算性质

• Acid pKa: 4.4474783
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.82608855
• LogD (pH = 7.4): -0.9368943
• Log P: 1.914153
• 摩尔折射率: 80.5278 cm^3
• 极化性: 31.69561 Å^3
• 极化表面积: 74.68 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