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

• ChemBase编号: 736413
• 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)CNC(=O)Cc1nc(sc1)SCC)C1CCCC1
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCC1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C17H25N3O2S2/c1-2-23-17-19-13(11-24-17)8-15(21)18-9-12-7-16(22)20(10-12)14-5-3-4-6-14/h11-12,14H,2-10H2,1H3,(H,18,21)
• InChIKey: KFYKDMJVWXNFJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide
• IUPAC传统名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide
• 别名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-2-[2-(ethylthio)-1,3-thiazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.154894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.125047
• LogD (pH = 7.4): 2.1250641
• Log P: 2.1250644
• 摩尔折射率: 97.5589 cm^3
• 极化性: 37.95704 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.45
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7