N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 488829
• 分子式: C12H19N5O2S
• 平均质量: 297.37656
• 单一同位素质量: 297.12594587
• SMILES: c1(sc(nn1)N)C(NC(=O)CN1C(=O)CCCC1)(C)C
• Canonical SMILES: O=C(NC(c1nnc(s1)N)(C)C)CN1CCCCC1=O
• InChI: InChI=1S/C12H19N5O2S/c1-12(2,10-15-16-11(13)20-10)14-8(18)7-17-6-4-3-5-9(17)19/h3-7H2,1-2H3,(H2,13,16)(H,14,18)
• InChIKey: XZCWPHSFRQIFHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.107364
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.58711016
• LogD (pH = 7.4): -0.5871155
• Log P: -0.58710796
• 摩尔折射率: 77.2108 cm^3
• 极化性: 28.608212 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.2
• LOG S: -2.51
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4