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

• ChemBase编号: 390632
• 分子式: C16H22N2O5S
• 平均质量: 354.42128
• 单一同位素质量: 354.12494281
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(occ3)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)c1ccoc1C)C(C)C
• InChI: InChI=1S/C16H22N2O5S/c1-10(2)15(19)17-5-6-18(14-9-24(21,22)8-13(14)17)16(20)12-4-7-23-11(12)3/h4,7,10,13-14H,5-6,8-9H2,1-3H3/t13-,14+/m1/s1
• InChIKey: DDFIRTDFDYFUKZ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-methylfuran-3-carbonyl)-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-methylfuran-3-carbonyl)-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyryl-4-(2-methyl-3-furoyl)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): -0.2915284
• LogD (pH = 7.4): -0.29152793
• Log P: -0.29152793
• 摩尔折射率: 87.0578 cm^3
• 极化性: 34.276146 Å^3
• 极化表面积: 87.9 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: 5
• 质子供体: 0
• Log P: 0.23
• LOG S: -3.29
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 2