N-[4-chloro-2-(trifluoromethyl)phenyl]-2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 559877
• 分子式: C15H14ClF3N2O4
• 平均质量: 378.7308696
• 单一同位素质量: 378.05941928
• SMILES: c1(C(F)(F)F)c(NC(=O)N2CCC3(OC(=O)OC3)CC2)ccc(c1)Cl
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)C(=O)Nc1ccc(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C15H14ClF3N2O4/c16-9-1-2-11(10(7-9)15(17,18)19)20-12(22)21-5-3-14(4-6-21)8-24-13(23)25-14/h1-2,7H,3-6,8H2,(H,20,22)
• InChIKey: VLDAMVMJNWSFJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-chloro-2-(trifluoromethyl)phenyl]-2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: N-[4-chloro-2-(trifluoromethyl)phenyl]-2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide
• 别名: N-[4-chloro-2-(trifluoromethyl)phenyl]-2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 12.139646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9373758
• LogD (pH = 7.4): 2.9373684
• Log P: 2.9373758
• 摩尔折射率: 82.5896 cm^3
• 极化性: 30.752922 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.46
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 2