N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-(methylsulfanyl)propanamide

• ChemBase编号: 826984
• 分子式: C15H26N2O2S
• 平均质量: 298.44414
• 单一同位素质量: 298.17149908
• SMILES: N1(C(=O)CC(C1)NC(=O)CCSC)CC1CCCCC1
• Canonical SMILES: CSCCC(=O)NC1CC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C15H26N2O2S/c1-20-8-7-14(18)16-13-9-15(19)17(11-13)10-12-5-3-2-4-6-12/h12-13H,2-11H2,1H3,(H,16,18)
• InChIKey: GDRWCRFFPYLYOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-(methylsulfanyl)propanamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]-3-(methylthio)propanamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.806627
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6094619
• LogD (pH = 7.4): 1.609462
• Log P: 1.609462
• 摩尔折射率: 82.2896 cm^3
• 极化性: 32.38443 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.29
• LOG S: -2.82
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5