N-[2-fluoro-5-(trifluoromethyl)phenyl]-10-oxo-3,9-diazaspiro[5.6]dodecane-3-carboxamide

• ChemBase编号: 630198
• 分子式: C18H21F4N3O2
• 平均质量: 387.3718528
• 单一同位素质量: 387.15698981
• SMILES: C(=O)(N1CCC2(CC1)CCC(=O)NCC2)Nc1cc(C(F)(F)F)ccc1F
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)C(=O)Nc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C18H21F4N3O2/c19-13-2-1-12(18(20,21)22)11-14(13)24-16(27)25-9-6-17(7-10-25)4-3-15(26)23-8-5-17/h1-2,11H,3-10H2,(H,23,26)(H,24,27)
• InChIKey: ZFLWVUQTWOSZKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-fluoro-5-(trifluoromethyl)phenyl]-10-oxo-3,9-diazaspiro[5.6]dodecane-3-carboxamide
• IUPAC传统名: N-[2-fluoro-5-(trifluoromethyl)phenyl]-10-oxo-3,9-diazaspiro[5.6]dodecane-3-carboxamide
• 别名: N-[2-fluoro-5-(trifluoromethyl)phenyl]-10-oxo-3,9-diazaspiro[5.6]dodecane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.325635
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.294841
• LogD (pH = 7.4): 2.2947927
• Log P: 2.2948418
• 摩尔折射率: 92.6016 cm^3
• 极化性: 33.636154 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.74
• LOG S: -3.51
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2