N-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 358878
• 分子式: C15H14F2N2O6
• 平均质量: 356.2782664
• 单一同位素质量: 356.08199262
• SMILES: C1(Oc2c(O1)ccc(NC(=O)N1CCC3(OC(=O)OC3)CC1)c2)(F)F
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)C(=O)Nc1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C15H14F2N2O6/c16-15(17)23-10-2-1-9(7-11(10)24-15)18-12(20)19-5-3-14(4-6-19)8-22-13(21)25-14/h1-2,7H,3-6,8H2,(H,18,20)
• InChIKey: QWHDRNNQBXABPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide
• 别名: N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 13.293561
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4714606
• LogD (pH = 7.4): 2.47146
• Log P: 2.4714606
• 摩尔折射率: 75.6479 cm^3
• 极化性: 29.732433 Å^3
• 极化表面积: 86.33 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: 6
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.66
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 1