N-[1-(3,5-difluorophenyl)cyclopropyl]spiro[2.2]pentane-1-carboxamide

• ChemBase编号: 438489
• 分子式: C15H15F2NO
• 平均质量: 263.2825064
• 单一同位素质量: 263.11217055
• SMILES: C12(C(C1)C(=O)NC1(c3cc(cc(c3)F)F)CC1)CC2
• Canonical SMILES: O=C(C1CC21CC2)NC1(CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C15H15F2NO/c16-10-5-9(6-11(17)7-10)15(3-4-15)18-13(19)12-8-14(12)1-2-14/h5-7,12H,1-4,8H2,(H,18,19)
• InChIKey: PFKMTFHPOCFLNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-difluorophenyl)cyclopropyl]spiro[2.2]pentane-1-carboxamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)cyclopropyl]spiro[2.2]pentane-1-carboxamide
• 别名: N-[1-(3,5-difluorophenyl)cyclopropyl]spiro[2.2]pentane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.221853
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.4957342
• LogD (pH = 7.4): 2.4957287
• Log P: 2.4957345
• 摩尔折射率: 66.1295 cm^3
• 极化性: 25.311813 Å^3
• 极化表面积: 29.1 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: 1
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.38
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 3