5-oxo-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}pentanoic acid

• ChemBase编号: 186066
• 分子式: C15H25NO3
• 平均质量: 267.3639
• 单一同位素质量: 267.18344367
• SMILES: N1(C2CC(C1)(CC(C2)(C)C)C)C(=O)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCC(=O)N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C15H25NO3/c1-14(2)7-11-8-15(3,9-14)10-16(11)12(17)5-4-6-13(18)19/h11H,4-10H2,1-3H3,(H,18,19)
• InChIKey: RRIRZEFFFFDPAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}pentanoic acid
• IUPAC传统名: 5-oxo-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}pentanoic acid

登记号

• PubChem SID: 164241976
• PubChem CID: 5221564

理论计算性质

• Acid pKa: 4.3950024
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.761406
• LogD (pH = 7.4): -0.99422413
• Log P: 1.8977041
• 摩尔折射率: 72.3286 cm^3
• 极化性: 28.636408 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4
• 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