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

• ChemBase编号: 494530
• 分子式: C14H22N4O5S2
• 平均质量: 390.47828
• 单一同位素质量: 390.10316182
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1[C@@H]2[C@H](N(C(=O)C(C)C)CC1)CS(=O)(=O)C2
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C
• InChI: InChI=1S/C14H22N4O5S2/c1-10(2)14(19)17-4-5-18(12-8-24(20,21)7-11(12)17)25(22,23)13-6-16(3)9-15-13/h6,9-12H,4-5,7-8H2,1-3H3/t11-,12+/m1/s1
• InChIKey: LOIQCPIEAVGXQM-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1-methylimidazol-4-ylsulfonyl)-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyryl-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): -1.1770188
• LogD (pH = 7.4): -1.17629
• Log P: -1.1762807
• 摩尔折射率: 90.6392 cm^3
• 极化性: 36.74329 Å^3
• 极化表面积: 109.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.02
• LOG S: -2.49
• 极化表面积: 109.65 Å^2
• 可自由旋转的化学键: 2