N-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-6-yl}-2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 721020
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: o1c2c(c3c1CCCC3)cccc2NC(=O)N1CCC2(OC(=O)OC2)CC1
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)C(=O)Nc1cccc2c1oc1c2CCCC1
• InChI: InChI=1S/C20H22N2O5/c23-18(22-10-8-20(9-11-22)12-25-19(24)27-20)21-15-6-3-5-14-13-4-1-2-7-16(13)26-17(14)15/h3,5-6H,1-2,4,7-12H2,(H,21,23)
• InChIKey: IDDWOVDWRUMOMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-6-yl}-2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: N-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-6-yl}-2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide
• 别名: 2-oxo-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-4-yl)-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 11.468296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8309536
• LogD (pH = 7.4): 2.8309188
• Log P: 2.830954
• 摩尔折射率: 98.1659 cm^3
• 极化性: 38.28138 Å^3
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.28
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 1