1-phenylspiro[2.4]heptane-1-carboxylic acid

• ChemBase编号: 307066
• 分子式: C14H16O2
• 平均质量: 216.27564
• 单一同位素质量: 216.11502975
• SMILES: C1(C2(C1)CCCC2)(C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C1(CC21CCCC2)c1ccccc1
• InChI: InChI=1S/C14H16O2/c15-12(16)14(11-6-2-1-3-7-11)10-13(14)8-4-5-9-13/h1-3,6-7H,4-5,8-10H2,(H,15,16)
• InChIKey: IPJKMOYQWMAWPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenylspiro[2.4]heptane-1-carboxylic acid
• IUPAC传统名: 1-phenylspiro[2.4]heptane-1-carboxylic acid
• 别名: 1-phenylspiro[2.4]heptane-1-carboxylic acid

登记号

• CAS号: 915921-61-8
• MDL号: MFCD08691519

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2226727
• LogD (pH = 7.4): 0.45337352
• Log P: 3.2587464
• 摩尔折射率: 61.0624 cm^3
• 极化性: 24.108051 Å^3
• 极化表面积: 37.3 Å^2