N-(3,4-difluorophenyl)-2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 390525
• 分子式: C19H25F2N3O2
• 平均质量: 365.4175064
• 单一同位素质量: 365.1914835
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)Nc1cc(c(cc1)F)F)CC2)CC(C)C
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)Nc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C19H25F2N3O2/c1-13(2)11-24-12-19(10-17(24)25)5-7-23(8-6-19)18(26)22-14-3-4-15(20)16(21)9-14/h3-4,9,13H,5-8,10-12H2,1-2H3,(H,22,26)
• InChIKey: UBQVMKRIQQWELF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: N-(3,4-difluorophenyl)-2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
• 别名: N-(3,4-difluorophenyl)-2-isobutyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 13.158376
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2944438
• LogD (pH = 7.4): 2.2944438
• Log P: 2.2944446
• 摩尔折射率: 96.1292 cm^3
• 极化性: 35.769245 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.2
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3