N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrrolidine-3-carboxamide

• ChemBase编号: 611438
• 分子式: C11H18N4OS2
• 平均质量: 286.41682
• 单一同位素质量: 286.09220322
• SMILES: s1c(nnc1C)SCCCNC(=O)C1CNCC1
• Canonical SMILES: O=C(C1CNCC1)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C11H18N4OS2/c1-8-14-15-11(18-8)17-6-2-4-13-10(16)9-3-5-12-7-9/h9,12H,2-7H2,1H3,(H,13,16)
• InChIKey: SMHYDEWXVBWOPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.894688
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.257748
• LogD (pH = 7.4): -2.888491
• Log P: -0.023214975
• 摩尔折射率: 76.0469 cm^3
• 极化性: 28.870163 Å^3
• 极化表面积: 66.91 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: -0.04
• LOG S: -2.56
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6