N-(4-cyano-2,5-difluorophenyl)-1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 824339
• 分子式: C17H17F2N5O3
• 平均质量: 377.3453864
• 单一同位素质量: 377.12994587
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C(=O)Nc1cc(c(C#N)cc1F)F)CC2)C)C
• Canonical SMILES: CN1C(=O)N(C(=O)C21CCN(CC2)C(=O)Nc1cc(F)c(cc1F)C#N)C
• InChI: InChI=1S/C17H17F2N5O3/c1-22-14(25)17(23(2)16(22)27)3-5-24(6-4-17)15(26)21-13-8-11(18)10(9-20)7-12(13)19/h7-8H,3-6H2,1-2H3,(H,21,26)
• InChIKey: OWVCNFXWILFWLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-cyano-2,5-difluorophenyl)-1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: N-(4-cyano-2,5-difluorophenyl)-1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• 别名: N-(4-cyano-2,5-difluorophenyl)-1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 11.142698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5281774
• LogD (pH = 7.4): 0.5281037
• Log P: 0.52817833
• 摩尔折射率: 91.8878 cm^3
• 极化性: 33.497704 Å^3
• 极化表面积: 96.75 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: 4
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.54
• 极化表面积: 96.75 Å^2
• 可自由旋转的化学键: 1