N-[3,3-dimethyl-1-(pyrrolidin-1-yl)butan-2-yl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide

• ChemBase编号: 544334
• 分子式: C17H29N3OS2
• 平均质量: 355.56166
• 单一同位素质量: 355.17520456
• SMILES: n1c(scc1CC(=O)NC(CN1CCCC1)C(C)(C)C)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NC(C(C)(C)C)CN1CCCC1
• InChI: InChI=1S/C17H29N3OS2/c1-5-22-16-18-13(12-23-16)10-15(21)19-14(17(2,3)4)11-20-8-6-7-9-20/h12,14H,5-11H2,1-4H3,(H,19,21)
• InChIKey: HKYJPALYAJGDSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3,3-dimethyl-1-(pyrrolidin-1-yl)butan-2-yl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide
• IUPAC传统名: N-[3,3-dimethyl-1-(pyrrolidin-1-yl)butan-2-yl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide
• 别名: N-[2,2-dimethyl-1-(pyrrolidin-1-ylmethyl)propyl]-2-[2-(ethylthio)-1,3-thiazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.234833
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.42900842
• LogD (pH = 7.4): 1.8756561
• Log P: 3.744381
• 摩尔折射率: 99.3235 cm^3
• 极化性: 38.965546 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.83
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8