(4aS,7aR)-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 445452
• 分子式: C15H24N4O4S2
• 平均质量: 388.50546
• 单一同位素质量: 388.12389727
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1[C@@H]2[C@@H](CS(=O)(=O)C2)N(CC1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)S(=O)(=O)c1ncn(c1)C)C
• InChI: InChI=1S/C15H24N4O4S2/c1-12(2)4-5-18-6-7-19(14-10-24(20,21)9-13(14)18)25(22,23)15-8-17(3)11-16-15/h4,8,11,13-14H,5-7,9-10H2,1-3H3/t13-,14+/m1/s1
• InChIKey: ULAIBMYANYRVSH-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.30520666
• LogD (pH = 7.4): -0.28570524
• Log P: -0.28545108
• 摩尔折射率: 96.2848 cm^3
• 极化性: 38.54715 Å^3
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.63
• LOG S: -1.56
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 3