N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}cyclohexanecarboxamide

• ChemBase编号: 841885
• 分子式: C18H23FN2O2
• 平均质量: 318.3858232
• 单一同位素质量: 318.17435621
• SMILES: N1(C(=O)CC(NC(=O)C2CCCCC2)C1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCCCC1)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H23FN2O2/c19-15-8-4-5-13(9-15)11-21-12-16(10-17(21)22)20-18(23)14-6-2-1-3-7-14/h4-5,8-9,14,16H,1-3,6-7,10-12H2,(H,20,23)
• InChIKey: QKXBIDIKRKKUEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}cyclohexanecarboxamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}cyclohexanecarboxamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.881174
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4177125
• LogD (pH = 7.4): 2.4177127
• Log P: 2.4177127
• 摩尔折射率: 85.4946 cm^3
• 极化性: 33.062523 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 3.44
• LOG S: -3.33
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4