3-{N-benzyl-1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]formamido}propanamide

• ChemBase编号: 451196
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: C1(C(C1)(C)C)(C(=O)N(CCC(=O)N)Cc1ccccc1)c1ccc(cc1)F
• Canonical SMILES: NC(=O)CCN(C(=O)C1(CC1(C)C)c1ccc(cc1)F)Cc1ccccc1
• InChI: InChI=1S/C22H25FN2O2/c1-21(2)15-22(21,17-8-10-18(23)11-9-17)20(27)25(13-12-19(24)26)14-16-6-4-3-5-7-16/h3-11H,12-15H2,1-2H3,(H2,24,26)
• InChIKey: ORHOXCNOHIGWMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{N-benzyl-1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]formamido}propanamide
• IUPAC传统名: 3-{N-benzyl-1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]formamido}propanamide
• 别名: N~3~-benzyl-N~3~-{[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.991323
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.248973
• LogD (pH = 7.4): 3.248973
• Log P: 3.248973
• 摩尔折射率: 102.7134 cm^3
• 极化性: 39.67318 Å^3
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.54
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 7