N-[2-(3,5-difluorophenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 773497
• 分子式: C16H20F2N2O
• 平均质量: 294.3396064
• 单一同位素质量: 294.15436971
• SMILES: C12(C(C1)C(=O)NCCc1cc(cc(c1)F)F)CCNCC2
• Canonical SMILES: O=C(C1CC21CCNCC2)NCCc1cc(F)cc(c1)F
• InChI: InChI=1S/C16H20F2N2O/c17-12-7-11(8-13(18)9-12)1-4-20-15(21)14-10-16(14)2-5-19-6-3-16/h7-9,14,19H,1-6,10H2,(H,20,21)
• InChIKey: SEAZDPIZJUNEDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-difluorophenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(3,5-difluorophenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(3,5-difluorophenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.318328
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.5012543
• LogD (pH = 7.4): -0.81533736
• Log P: 1.7188442
• 摩尔折射率: 76.8161 cm^3
• 极化性: 29.382814 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.59
• LOG S: -2.71
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 4