N-(2,4,5-trifluorophenyl)-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 534075
• 分子式: C16H19F3N2O2
• 平均质量: 328.3294696
• 单一同位素质量: 328.13986252
• SMILES: C(=O)(N1CC2(CCC1)CCOCC2)Nc1cc(c(cc1F)F)F
• Canonical SMILES: O=C(N1CCCC2(C1)CCOCC2)Nc1cc(F)c(cc1F)F
• InChI: InChI=1S/C16H19F3N2O2/c17-11-8-13(19)14(9-12(11)18)20-15(22)21-5-1-2-16(10-21)3-6-23-7-4-16/h8-9H,1-7,10H2,(H,20,22)
• InChIKey: YWMLWTZPICTKSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4,5-trifluorophenyl)-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: N-(2,4,5-trifluorophenyl)-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide
• 别名: N-(2,4,5-trifluorophenyl)-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.302903
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5236914
• LogD (pH = 7.4): 2.5236404
• Log P: 2.5236921
• 摩尔折射率: 80.6013 cm^3
• 极化性: 29.532557 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.6
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 1