N-(2,4-difluorophenyl)-9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

• ChemBase编号: 671798
• 分子式: C19H26F2N4O2
• 平均质量: 380.4321464
• 单一同位素质量: 380.20238253
• SMILES: C(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)CC)Nc1c(cc(cc1)F)F
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)Nc1ccc(cc1F)F
• InChI: InChI=1S/C19H26F2N4O2/c1-3-24-9-8-19(7-6-17(24)26)13-25(11-10-23(19)2)18(27)22-16-5-4-14(20)12-15(16)21/h4-5,12H,3,6-11,13H2,1-2H3,(H,22,27)
• InChIKey: QMVRZBIBJQCPSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-difluorophenyl)-9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• IUPAC传统名: N-(2,4-difluorophenyl)-9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• 别名: N-(2,4-difluorophenyl)-9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.518164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8202358
• LogD (pH = 7.4): 0.8755651
• Log P: 1.3301315
• 摩尔折射率: 100.2334 cm^3
• 极化性: 37.301067 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.54
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2