N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxa-9-azaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 333552
• 分子式: C17H20F4N2O2
• 平均质量: 360.3465128
• 单一同位素质量: 360.14609077
• SMILES: C(=O)(N1CCC2(CC1)CCOCC2)Nc1cc(C(F)(F)F)ccc1F
• Canonical SMILES: O=C(N1CCC2(CC1)CCOCC2)Nc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C17H20F4N2O2/c18-13-2-1-12(17(19,20)21)11-14(13)22-15(24)23-7-3-16(4-8-23)5-9-25-10-6-16/h1-2,11H,3-10H2,(H,22,24)
• InChIKey: PTEFZLFUNKSBQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxa-9-azaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxa-9-azaspiro[5.5]undecane-9-carboxamide
• 别名: N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxa-9-azaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 11.326272
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9602287
• LogD (pH = 7.4): 2.9601803
• Log P: 2.9602292
• 摩尔折射率: 86.2962 cm^3
• 极化性: 31.253448 Å^3
• 极化表面积: 41.57 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: 2.95
• LOG S: -4.35
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2