3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

• ChemBase编号: 13606
• 分子式: C14H17NO4
• 平均质量: 263.28908
• 单一同位素质量: 263.11575803
• SMILES: C1=CC2C(C3C1(O2)CN(C3=O)C1CCCC1)C(=O)O
• Canonical SMILES: OC(=O)C1C2C=CC3(C1C(=O)N(C3)C1CCCC1)O2
• InChI: InChI=1S/C14H17NO4/c16-12-11-10(13(17)18)9-5-6-14(11,19-9)7-15(12)8-3-1-2-4-8/h5-6,8-11H,1-4,7H2,(H,17,18)
• InChIKey: SZDGAPWYJPRMQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid; 3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid
• IUPAC传统名: 3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid; 3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid
• 别名: 2-cyclopentyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid; 3-Cyclopentyl-4-oxo-10-oxa-3-aza-tricyclo-[5.2.1.0*1,5*]dec-8-ene-6-carboxylic acid

登记号

• MDL号: MFCD04116080
• PubChem SID: 160976913
• PubChem CID: 2772052

理论计算性质

• Acid pKa: 4.1833115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.82426244
• LogD (pH = 7.4): -2.5345118
• Log P: 0.5102309
• 摩尔折射率: 66.3647 cm^3
• 极化性: 25.85505 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false