N-(3,4-difluorophenyl)-2-(3-methylbut-2-en-1-yl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 417672
• 分子式: C20H25F2N3O2
• 平均质量: 377.4282064
• 单一同位素质量: 377.1914835
• SMILES: C(=O)(N1CCC2(CN(C(=O)C2)CC=C(C)C)CC1)Nc1cc(c(cc1)F)F
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)C(=O)Nc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C20H25F2N3O2/c1-14(2)5-8-25-13-20(12-18(25)26)6-9-24(10-7-20)19(27)23-15-3-4-16(21)17(22)11-15/h3-5,11H,6-10,12-13H2,1-2H3,(H,23,27)
• InChIKey: AXBBUMJCPRXFAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-2-(3-methylbut-2-en-1-yl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: N-(3,4-difluorophenyl)-2-(3-methylbut-2-en-1-yl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
• 别名: N-(3,4-difluorophenyl)-2-(3-methyl-2-buten-1-yl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• 极化性: 37.34732 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.158376
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.411387
• LogD (pH = 7.4): 2.4113867
• Log P: 2.4113874
• 摩尔折射率: 101.5032 cm^3

Provided by Chembridge

• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.72