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

• ChemBase编号: 615223
• 分子式: C16H22N2O4S2
• 平均质量: 370.48688
• 单一同位素质量: 370.10209919
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(ccs3)C)CCN([C@@H]2C1)C(=O)C(C)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1sccc1C)C(C)C
• InChI: InChI=1S/C16H22N2O4S2/c1-10(2)15(19)17-5-6-18(13-9-24(21,22)8-12(13)17)16(20)14-11(3)4-7-23-14/h4,7,10,12-13H,5-6,8-9H2,1-3H3/t12-,13+/m1/s1
• InChIKey: LIXBPQJZQAGRAB-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.79496753
• LogD (pH = 7.4): 0.794968
• Log P: 0.794968
• 摩尔折射率: 91.3258 cm^3
• 极化性: 36.052834 Å^3
• 极化表面积: 74.76 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: 4
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.54
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 2