N-[2-(trifluoromethyl)phenyl]-2-oxa-7-azaspiro[4.5]decane-7-carboxamide

• ChemBase编号: 745181
• 分子式: C16H19F3N2O2
• 平均质量: 328.3294696
• 单一同位素质量: 328.13986252
• SMILES: C(=O)(N1CC2(COCC2)CCC1)Nc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(N1CCCC2(C1)COCC2)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H19F3N2O2/c17-16(18,19)12-4-1-2-5-13(12)20-14(22)21-8-3-6-15(10-21)7-9-23-11-15/h1-2,4-5H,3,6-11H2,(H,20,22)
• InChIKey: DZRGELRTXLHEIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(trifluoromethyl)phenyl]-2-oxa-7-azaspiro[4.5]decane-7-carboxamide
• IUPAC传统名: N-[2-(trifluoromethyl)phenyl]-2-oxa-7-azaspiro[4.5]decane-7-carboxamide
• 别名: N-[2-(trifluoromethyl)phenyl]-2-oxa-7-azaspiro[4.5]decane-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.151311
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6847734
• LogD (pH = 7.4): 2.6847663
• Log P: 2.6847734
• 摩尔折射率: 81.1708 cm^3
• 极化性: 29.619658 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: 2.59
• LOG S: -4.75
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2