N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-4-methyl-2-oxopentanamide

• ChemBase编号: 496657
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: N1(C(=O)CC(NC(=O)C(=O)CC(C)C)C1)CC1CCCCC1
• Canonical SMILES: CC(CC(=O)C(=O)NC1CC(=O)N(C1)CC1CCCCC1)C
• InChI: InChI=1S/C17H28N2O3/c1-12(2)8-15(20)17(22)18-14-9-16(21)19(11-14)10-13-6-4-3-5-7-13/h12-14H,3-11H2,1-2H3,(H,18,22)
• InChIKey: ZGHWNXSGEQMDHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-4-methyl-2-oxopentanamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-4-methyl-2-oxopentanamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]-4-methyl-2-oxopentanamide

理论计算性质

JChem

• Acid pKa: 12.739218
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.272662
• LogD (pH = 7.4): 2.2726603
• Log P: 2.272662
• 摩尔折射率: 84.3309 cm^3
• 极化性: 33.09044 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.99
• LOG S: -3.15
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5