(4aS,7aR)-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(2-methylpropyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 533738
• 分子式: C15H23N3O3S2
• 平均质量: 357.49142
• 单一同位素质量: 357.11808361
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nc(sc3)C)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1csc(n1)C)C
• InChI: InChI=1S/C15H23N3O3S2/c1-10(2)6-17-4-5-18(14-9-23(20,21)8-13(14)17)15(19)12-7-22-11(3)16-12/h7,10,13-14H,4-6,8-9H2,1-3H3/t13-,14+/m1/s1
• InChIKey: LCYRDORQTSZBNZ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyl-4-[(2-methyl-1,3-thiazol-4-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.023498569
• LogD (pH = 7.4): 0.3051742
• Log P: 0.3102598
• 摩尔折射率: 88.9434 cm^3
• 极化性: 35.461483 Å^3
• 极化表面积: 70.58 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: 5
• 质子供体: 0
• Log P: 0.0
• LOG S: -3.12
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3