methyl 2-{4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-oxopiperazin-1-yl}acetate

• ChemBase编号: 495256
• 分子式: C11H15N5O4S
• 平均质量: 313.3329
• 单一同位素质量: 313.08447499
• SMILES: c1(sc(nn1)C)NC(=O)N1CC(=O)N(CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CN1CCN(CC1=O)C(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C11H15N5O4S/c1-7-13-14-10(21-7)12-11(19)16-4-3-15(8(17)5-16)6-9(18)20-2/h3-6H2,1-2H3,(H,12,14,19)
• InChIKey: WFOIYVCRRDUMNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-oxopiperazin-1-yl}acetate
• IUPAC传统名: methyl 2-{4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-oxopiperazin-1-yl}acetate
• 别名: methyl (4-{[(5-methyl-1,3,4-thiadiazol-2-yl)amino]carbonyl}-2-oxopiperazin-1-yl)acetate

理论计算性质

JChem

• Acid pKa: 10.287215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5221393
• LogD (pH = 7.4): -1.5226659
• Log P: -1.5221312
• 摩尔折射率: 75.2212 cm^3
• 极化性: 27.639278 Å^3
• 极化表面积: 104.73 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: 6
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.11
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 4