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

• ChemBase编号: 13607
• 分子式: C13H17NO5
• 平均质量: 267.27778
• 单一同位素质量: 267.11067265
• SMILES: C12C=CC3(C(C1C(=O)O)C(=O)N(C3)CCCOC)O2
• Canonical SMILES: COCCCN1CC23C(C1=O)C(C(O2)C=C3)C(=O)O
• InChI: InChI=1S/C13H17NO5/c1-18-6-2-5-14-7-13-4-3-8(19-13)9(12(16)17)10(13)11(14)15/h3-4,8-10H,2,5-7H2,1H3,(H,16,17)
• InChIKey: GMXUANDJYZKPIU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04116081
• PubChem SID: 160976914
• PubChem CID: 2772032

理论计算性质

• Acid pKa: 3.9351099
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4033604
• LogD (pH = 7.4): -4.0265856
• Log P: -0.83148676
• 摩尔折射率: 65.8604 cm^3
• 极化性: 25.484116 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5
• 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