5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 706277
• 分子式: C16H19F3N4O2
• 平均质量: 356.3428696
• 单一同位素质量: 356.14601053
• SMILES: C(=O)(N1CCC2(C(=O)NCCN2)CC1)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N1CCC2(CC1)NCCNC2=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N4O2/c17-16(18,19)11-2-1-3-12(10-11)22-14(25)23-8-4-15(5-9-23)13(24)20-6-7-21-15/h1-3,10,21H,4-9H2,(H,20,24)(H,22,25)
• InChIKey: GNDQHFWTKKROKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: 5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• 别名: 5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.080855
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.89414257
• LogD (pH = 7.4): 0.5871562
• Log P: 0.7977084
• 摩尔折射率: 86.3955 cm^3
• 极化性: 31.715422 Å^3
• 极化表面积: 73.47 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: 3
• Log P: 0.98
• LOG S: -2.63
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 1