N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-(pyrimidin-2-ylsulfanyl)acetamide

• ChemBase编号: 732468
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: N1(C(=O)CC(C1)NC(=O)CSc1ncccn1)CC1CCCCC1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CC1CCCCC1)CSc1ncccn1
• InChI: InChI=1S/C17H24N4O2S/c22-15(12-24-17-18-7-4-8-19-17)20-14-9-16(23)21(11-14)10-13-5-2-1-3-6-13/h4,7-8,13-14H,1-3,5-6,9-12H2,(H,20,22)
• InChIKey: PJNVKEWZDNDDIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-(pyrimidin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-(pyrimidin-2-ylsulfanyl)acetamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]-2-(2-pyrimidinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.911109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2979879
• LogD (pH = 7.4): 1.2980516
• Log P: 1.2980524
• 摩尔折射率: 94.2241 cm^3
• 极化性: 36.540462 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.08
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6