N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 506836
• 分子式: C17H19F4N3O2
• 平均质量: 373.3452728
• 单一同位素质量: 373.14133974
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)Nc2cc(C(F)(F)F)c(cc2)F)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)Nc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C17H19F4N3O2/c1-23-7-2-5-16(14(23)25)6-8-24(10-16)15(26)22-11-3-4-13(18)12(9-11)17(19,20)21/h3-4,9H,2,5-8,10H2,1H3,(H,22,26)
• InChIKey: RJNQGMRYHBASEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.453388
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.297222
• LogD (pH = 7.4): 2.297222
• Log P: 2.2972221
• 摩尔折射率: 88.1941 cm^3
• 极化性: 31.831432 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.08
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2