2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(1-hydroxycyclopentyl)ethyl]-N-methylacetamide

• ChemBase编号: 715344
• 分子式: C12H20N4O2S2
• 平均质量: 316.4428
• 单一同位素质量: 316.1027679
• SMILES: s1c(nnc1N)SCC(=O)N(CCC1(O)CCCC1)C
• Canonical SMILES: CN(C(=O)CSc1nnc(s1)N)CCC1(O)CCCC1
• InChI: InChI=1S/C12H20N4O2S2/c1-16(7-6-12(18)4-2-3-5-12)9(17)8-19-11-15-14-10(13)20-11/h18H,2-8H2,1H3,(H2,13,14)
• InChIKey: XKANWOISCATJRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(1-hydroxycyclopentyl)ethyl]-N-methylacetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(1-hydroxycyclopentyl)ethyl]-N-methylacetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[2-(1-hydroxycyclopentyl)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.270775
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.37146866
• LogD (pH = 7.4): 0.37147024
• Log P: 0.37147033
• 摩尔折射率: 83.1034 cm^3
• 极化性: 31.067146 Å^3
• 极化表面积: 92.34 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: 2
• Log P: 0.71
• LOG S: -2.12
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 6