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

• ChemBase编号: 787156
• 分子式: C17H27N3O3S2
• 平均质量: 385.54458
• 单一同位素质量: 385.14938374
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nc(sc3)CCC)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(C)C
• InChI: InChI=1S/C17H27N3O3S2/c1-4-5-16-18-13(9-24-16)17(21)20-7-6-19(8-12(2)3)14-10-25(22,23)11-15(14)20/h9,12,14-15H,4-8,10-11H2,1-3H3/t14-,15+/m1/s1
• InChIKey: CSWRTIQONRLFID-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methylpropyl)-4-(2-propyl-1,3-thiazole-4-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methylpropyl)-4-(2-propyl-1,3-thiazole-4-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyl-4-[(2-propyl-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): 1.1695538
• LogD (pH = 7.4): 1.4503015
• Log P: 1.4553643
• 摩尔折射率: 98.1713 cm^3
• 极化性: 39.12103 Å^3
• 极化表面积: 70.58 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: 5
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.92
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5