(4aS,7aR)-1-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 535436
• 分子式: C15H25N5O3S2
• 平均质量: 387.5207
• 单一同位素质量: 387.13988169
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CSc3nc(n[nH]3)CC)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CSc1[nH]nc(n1)CC
• InChI: InChI=1S/C15H25N5O3S2/c1-3-5-19-6-7-20(12-10-25(22,23)9-11(12)19)14(21)8-24-15-16-13(4-2)17-18-15/h11-12H,3-10H2,1-2H3,(H,16,17,18)/t11-,12+/m1/s1
• InChIKey: KNGYELIUVQHXNY-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 8.246686
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.34227774
• LogD (pH = 7.4): 0.44860086
• Log P: 0.5072048
• 摩尔折射率: 98.5157 cm^3
• 极化性: 38.72686 Å^3
• 极化表面积: 99.26 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: 6
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.92
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 6