(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-4-(3-methylbut-2-enoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 558809
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C=C(C)C)CCN([C@@H]2C1)Cc1ncc[nH]1
• Canonical SMILES: CC(=CC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ncc[nH]1)C
• InChI: InChI=1S/C15H22N4O3S/c1-11(2)7-15(20)19-6-5-18(8-14-16-3-4-17-14)12-9-23(21,22)10-13(12)19/h3-4,7,12-13H,5-6,8-10H2,1-2H3,(H,16,17)/t12-,13+/m1/s1
• InChIKey: WKBCTSPEXQVLIS-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-4-(3-methylbut-2-enoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-4-(3-methylbut-2-enoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(1H-imidazol-2-ylmethyl)-4-(3-methyl-2-butenoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.618166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5266825
• LogD (pH = 7.4): -0.91578317
• Log P: -0.89046687
• 摩尔折射率: 86.7492 cm^3
• 极化性: 34.498734 Å^3
• 极化表面积: 86.37 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.0
• 极化表面积: 86.37 Å^2