2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 736728
• 分子式: C17H22N4OS2
• 平均质量: 362.51278
• 单一同位素质量: 362.12350334
• SMILES: s1c(nnc1C)SCC(=O)NCC1CN(c2c(C)cccc2)CC1
• Canonical SMILES: O=C(CSc1nnc(s1)C)NCC1CCN(C1)c1ccccc1C
• InChI: InChI=1S/C17H22N4OS2/c1-12-5-3-4-6-15(12)21-8-7-14(10-21)9-18-16(22)11-23-17-20-19-13(2)24-17/h3-6,14H,7-11H2,1-2H3,(H,18,22)
• InChIKey: MSYGTBZCPJWILS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}acetamide
• 别名: N-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 15.048888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0350633
• LogD (pH = 7.4): 2.2525275
• Log P: 2.256143
• 摩尔折射率: 102.1222 cm^3
• 极化性: 37.96918 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.44
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6