N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-oxo-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]acetamide

• ChemBase编号: 571474
• 分子式: C15H21N5O3S
• 平均质量: 351.42394
• 单一同位素质量: 351.13651056
• SMILES: c1(sc(nn1)CC)NC(=O)C(=O)N1CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: CCc1nnc(s1)NC(=O)C(=O)N1CCCC(C1)N1CCCC1=O
• InChI: InChI=1S/C15H21N5O3S/c1-2-11-17-18-15(24-11)16-13(22)14(23)19-7-3-5-10(9-19)20-8-4-6-12(20)21/h10H,2-9H2,1H3,(H,16,18,22)
• InChIKey: DNUNLDHIEKRBQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-oxo-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]acetamide
• IUPAC传统名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-oxo-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]acetamide
• 别名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-oxo-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 9.700345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.031935636
• LogD (pH = 7.4): 0.029901737
• Log P: 0.03196287
• 摩尔折射率: 90.6004 cm^3
• 极化性: 33.440517 Å^3
• 极化表面积: 95.5 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: 5
• 质子供体: 1
• Log P: -0.76
• LOG S: -2.42
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4