N-{4-[(trifluoromethyl)sulfanyl]phenyl}-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 472294
• 分子式: C17H21F3N2O2S
• 平均质量: 374.4210496
• 单一同位素质量: 374.12758358
• SMILES: C(=O)(N1CC2(CCC1)CCOCC2)Nc1ccc(SC(F)(F)F)cc1
• Canonical SMILES: O=C(N1CCCC2(C1)CCOCC2)Nc1ccc(cc1)SC(F)(F)F
• InChI: InChI=1S/C17H21F3N2O2S/c18-17(19,20)25-14-4-2-13(3-5-14)21-15(23)22-9-1-6-16(12-22)7-10-24-11-8-16/h2-5H,1,6-12H2,(H,21,23)
• InChIKey: JGGMWADJUSFSGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(trifluoromethyl)sulfanyl]phenyl}-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: N-{4-[(trifluoromethyl)sulfanyl]phenyl}-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide
• 别名: N-{4-[(trifluoromethyl)thio]phenyl}-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.050739
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0643125
• LogD (pH = 7.4): 4.0643115
• Log P: 4.0643125
• 摩尔折射率: 92.9376 cm^3
• 极化性: 34.50594 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.56
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3