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

• ChemBase编号: 762364
• 分子式: C11H15N5O4S
• 平均质量: 313.3329
• 单一同位素质量: 313.08447499
• SMILES: C(=O)(N1C(C(=O)NCC1)CC(=O)OC)Nc1nc(ns1)C
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C11H15N5O4S/c1-6-13-10(21-15-6)14-11(19)16-4-3-12-9(18)7(16)5-8(17)20-2/h7H,3-5H2,1-2H3,(H,12,18)(H,13,14,15,19)
• InChIKey: MEGQOZQFCMJTAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.0
• 极化表面积: 113.52 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2
• Log P: 0.24

JChem

• 摩尔折射率: 74.6434 cm^3
• 极化性: 27.64194 Å^3
• 极化表面积: 113.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.207735
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.31901118
• LogD (pH = 7.4): -0.31964928
• Log P: -0.31899709