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

• ChemBase编号: 517810
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(occ3)C)CCN([C@@H]2C1)C(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccoc1C)C
• InChI: InChI=1S/C17H24N2O5S/c1-11(2)8-16(20)18-5-6-19(15-10-25(22,23)9-14(15)18)17(21)13-4-7-24-12(13)3/h4,7,11,14-15H,5-6,8-10H2,1-3H3/t14-,15+/m1/s1
• InChIKey: IUIQHFVUNQQAHR-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(3-methylbutanoyl)-4-(2-methylfuran-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(3-methylbutanoyl)-4-(2-methylfuran-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3-methylbutanoyl)-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): -0.10292689
• LogD (pH = 7.4): -0.10292645
• Log P: -0.10292645
• 摩尔折射率: 91.6329 cm^3
• 极化性: 36.10122 Å^3
• 极化表面积: 87.9 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: 0.76
• LOG S: -2.54
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3