2-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-N-(3-fluorophenyl)-2-oxoacetamide

• ChemBase编号: 781524
• 分子式: C18H25FN4O2
• 平均质量: 348.4151032
• 单一同位素质量: 348.19615428
• SMILES: C(=O)(C(=O)N1CCC2(N(CCN(C2)C)C)CC1)Nc1cc(F)ccc1
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)C(=O)C(=O)Nc1cccc(c1)F)C
• InChI: InChI=1S/C18H25FN4O2/c1-21-10-11-22(2)18(13-21)6-8-23(9-7-18)17(25)16(24)20-15-5-3-4-14(19)12-15/h3-5,12H,6-11,13H2,1-2H3,(H,20,24)
• InChIKey: OSXAJPYODXUBEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-N-(3-fluorophenyl)-2-oxoacetamide
• IUPAC传统名: 2-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-N-(3-fluorophenyl)-2-oxoacetamide
• 别名: 2-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)-N-(3-fluorophenyl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 10.977771
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4531837
• LogD (pH = 7.4): -0.8566017
• Log P: 0.7513562
• 摩尔折射率: 95.9387 cm^3
• 极化性: 36.11234 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: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.34
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2