4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid

• ChemBase编号: 14720
• 分子式: C14H17NO5
• 平均质量: 279.28848
• 单一同位素质量: 279.11067265
• SMILES: C123C(C(C(O1)C=C3)C(=O)O)C(=O)N(C2)CC1CCCO1
• Canonical SMILES: OC(=O)C1C2C=CC3(C1C(=O)N(C3)CC1CCCO1)O2
• InChI: InChI=1S/C14H17NO5/c16-12-11-10(13(17)18)9-3-4-14(11,20-9)7-15(12)6-8-2-1-5-19-8/h3-4,8-11H,1-2,5-7H2,(H,17,18)
• InChIKey: ZIXZUJGRFYPACJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid; 4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid
• IUPAC传统名: 4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid; 4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid
• 别名: 4-Oxo-3-(tetrahydro-furan-2-ylmethyl)-10-oxa-3-aza -tricyclo[5.2.1.0*1,5*]dec-8-ene-6-carboxylic acid; 1-oxo-2-((tetrahydrofuran-2-yl)methyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid

登记号

• MDL号: MFCD06411475
• PubChem SID: 160978027
• PubChem CID: 2772043

理论计算性质

• Acid pKa: 4.069737
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8685366
• LogD (pH = 7.4): -3.5435977
• Log P: -0.42588195
• 摩尔折射率: 68.2062 cm^3
• 极化性: 26.600065 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 3
• 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

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds