(4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-4-(1,2-oxazole-3-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 443123
• 分子式: C16H19N3O5S
• 平均质量: 365.40416
• 单一同位素质量: 365.10454172
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nocc3)CCN([C@@H]2C1)Cc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1nocc1
• InChI: InChI=1S/C16H19N3O5S/c1-11-2-3-12(24-11)8-18-5-6-19(16(20)13-4-7-23-17-13)15-10-25(21,22)9-14(15)18/h2-4,7,14-15H,5-6,8-10H2,1H3/t14-,15+/m1/s1
• InChIKey: RIKHOXQHUQZETC-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-4-(1,2-oxazole-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-4-(1,2-oxazole-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-isoxazolylcarbonyl)-4-[(5-methyl-2-furyl)methyl]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): -0.39484814
• LogD (pH = 7.4): -0.36743537
• Log P: -0.36707443
• 摩尔折射率: 89.1453 cm^3
• 极化性: 34.67463 Å^3
• 极化表面积: 96.86 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: 7
• 质子供体: 0
• Log P: -1.2
• LOG S: -2.15
• 极化表面积: 96.86 Å^2
• 可自由旋转的化学键: 3