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

• ChemBase编号: 408098
• 分子式: C15H24N6O3S2
• 平均质量: 400.51946
• 单一同位素质量: 400.13513066
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CSc3nc(n[nH]3)N)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CSc1[nH]nc(n1)N)C
• InChI: InChI=1S/C15H24N6O3S2/c1-10(2)3-4-20-5-6-21(12-9-26(23,24)8-11(12)20)13(22)7-25-15-17-14(16)18-19-15/h3,11-12H,4-9H2,1-2H3,(H3,16,17,18,19)/t11-,12+/m1/s1
• InChIKey: WPZOKEMFUDCUJG-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-({2-[(4aS*,7aR*)-4-(3-methylbut-2-en-1-yl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethyl}thio)-1H-1,2,4-triazol-3-amine

理论计算性质

JChem

• Acid pKa: 11.448832
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.50976664
• LogD (pH = 7.4): -0.45226997
• Log P: -0.45144707
• 摩尔折射率: 103.7564 cm^3
• 极化性: 39.708466 Å^3
• 极化表面积: 125.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.85
• 极化表面积: 125.28 Å^2
• 可自由旋转的化学键: 5