1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropaneamido]cycloheptane-1-carboxamide

• ChemBase编号: 736399
• 分子式: C20H27FN2O2
• 平均质量: 346.4389832
• 单一同位素质量: 346.20565633
• SMILES: C1(C(C1)(C)C)(C(=O)NC1(C(=O)N)CCCCCC1)c1ccc(cc1)F
• Canonical SMILES: O=C(C1(CC1(C)C)c1ccc(cc1)F)NC1(CCCCCC1)C(=O)N
• InChI: InChI=1S/C20H27FN2O2/c1-18(2)13-20(18,14-7-9-15(21)10-8-14)17(25)23-19(16(22)24)11-5-3-4-6-12-19/h7-10H,3-6,11-13H2,1-2H3,(H2,22,24)(H,23,25)
• InChIKey: RPSRYDYHLFOHTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropaneamido]cycloheptane-1-carboxamide
• IUPAC传统名: 1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropaneamido]cycloheptane-1-carboxamide
• 别名: 1-({[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}amino)cycloheptanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.92521
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.535797
• LogD (pH = 7.4): 3.535786
• Log P: 3.5357974
• 摩尔折射率: 94.1597 cm^3
• 极化性: 36.733753 Å^3
• 极化表面积: 72.19 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: 2.86
• LOG S: -4.17
• 极化表面积: 72.19 Å^2
• 可自由旋转的化学键: 4