2-[7-(methoxycarbonyl)-4-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid

• ChemBase编号: 305943
• 分子式: C16H22O4
• 平均质量: 278.34348
• 单一同位素质量: 278.15180918
• SMILES: C12C(C(CCC1=C)C(C(=O)O)C)C=C(CC2)C(=O)OC
• Canonical SMILES: COC(=O)C1=CC2C(CC1)C(=C)CCC2C(C(=O)O)C
• InChI: InChI=1S/C16H22O4/c1-9-4-6-13(10(2)15(17)18)14-8-11(16(19)20-3)5-7-12(9)14/h8,10,12-14H,1,4-7H2,2-3H3,(H,17,18)
• InChIKey: QSWDROZZIFWYRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(methoxycarbonyl)-4-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid
• IUPAC传统名: 2-[7-(methoxycarbonyl)-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid
• 别名: BBP02599

理论计算性质

• Acid pKa: 4.545466
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0138185
• LogD (pH = 7.4): 0.24106692
• Log P: 3.0129268
• 摩尔折射率: 75.7035 cm^3
• 极化性: 29.549091 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder