9-ethyl-N-(3-fluorophenyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

• ChemBase编号: 733523
• 分子式: C19H27FN4O2
• 平均质量: 362.4416832
• 单一同位素质量: 362.21180434
• SMILES: C(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)CC)Nc1cc(F)ccc1
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C19H27FN4O2/c1-3-23-10-9-19(8-7-17(23)25)14-24(12-11-22(19)2)18(26)21-16-6-4-5-15(20)13-16/h4-6,13H,3,7-12,14H2,1-2H3,(H,21,26)
• InChIKey: MHTMGXKBEXANDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-N-(3-fluorophenyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• IUPAC传统名: 9-ethyl-N-(3-fluorophenyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• 别名: 9-ethyl-N-(3-fluorophenyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.859269
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.99059975
• LogD (pH = 7.4): 0.7137455
• Log P: 1.1874295
• 摩尔折射率: 100.017 cm^3
• 极化性: 37.567764 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: 2.08
• LOG S: -3.62
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2