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

• ChemBase编号: 420783
• 分子式: C14H21N3O4S
• 平均质量: 327.39924
• 单一同位素质量: 327.12527717
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nocc3)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1nocc1)C
• InChI: InChI=1S/C14H21N3O4S/c1-10(2)7-16-4-5-17(14(18)11-3-6-21-15-11)13-9-22(19,20)8-12(13)16/h3,6,10,12-13H,4-5,7-9H2,1-2H3/t12-,13+/m1/s1
• InChIKey: GOYNVGKQVINYTC-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methylpropyl)-4-(1,2-oxazole-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methylpropyl)-4-(1,2-oxazole-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyl-4-(3-isoxazolylcarbonyl)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): -0.37200314
• LogD (pH = 7.4): -0.11162511
• Log P: -0.10705233
• 摩尔折射率: 80.7363 cm^3
• 极化性: 31.928993 Å^3
• 极化表面积: 83.72 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: 6
• 质子供体: 0
• Log P: -1.02
• LOG S: -2.03
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3