N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 446802
• 分子式: C17H25N3O2S2
• 平均质量: 367.5293
• 单一同位素质量: 367.13881906
• SMILES: N1(C(=O)CC(C1)NC(=O)CSc1nc(cs1)C)CC1CCCCC1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CC1CCCCC1)CSc1scc(n1)C
• InChI: InChI=1S/C17H25N3O2S2/c1-12-10-23-17(18-12)24-11-15(21)19-14-7-16(22)20(9-14)8-13-5-3-2-4-6-13/h10,13-14H,2-9,11H2,1H3,(H,19,21)
• InChIKey: RBPCCBFHLIPMGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.01812
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0171497
• LogD (pH = 7.4): 2.0171893
• Log P: 2.0171897
• 摩尔折射率: 96.887 cm^3
• 极化性: 37.879066 Å^3
• 极化表面积: 62.3 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 4.01
• LOG S: -3.92
• 极化表面积: 62.3 Å^2