N-[4-fluoro-3-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 615713
• 分子式: C16H19F4N3O
• 平均质量: 345.3351728
• 单一同位素质量: 345.14642512
• SMILES: C(=O)(N1CC2(CC1)CCNCC2)Nc1cc(C(F)(F)F)c(cc1)F
• Canonical SMILES: O=C(N1CCC2(C1)CCNCC2)Nc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C16H19F4N3O/c17-13-2-1-11(9-12(13)16(18,19)20)22-14(24)23-8-5-15(10-23)3-6-21-7-4-15/h1-2,9,21H,3-8,10H2,(H,22,24)
• InChIKey: OHJVWKBRNZNJIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-fluoro-3-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-[4-fluoro-3-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-[4-fluoro-3-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.456587
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.86586016
• LogD (pH = 7.4): -0.1784479
• Log P: 2.35414
• 摩尔折射率: 83.2221 cm^3
• 极化性: 30.196585 Å^3
• 极化表面积: 44.37 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: 2.86
• LOG S: -4.16
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 1