(4aS,7aR)-1-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 737727
• 分子式: C17H25N3O5S
• 平均质量: 383.4625
• 单一同位素质量: 383.15149192
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3cc(no3)O)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1onc(c1)O)C
• InChI: InChI=1S/C17H25N3O5S/c1-12(2)5-6-19-7-8-20(15-11-26(23,24)10-14(15)19)17(22)4-3-13-9-16(21)18-25-13/h5,9,14-15H,3-4,6-8,10-11H2,1-2H3,(H,18,21)/t14-,15+/m1/s1
• InChIKey: JJEBBSUHTBGIAT-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-{3-[(4aS*,7aR*)-4-(3-methyl-2-buten-1-yl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-3-oxopropyl}-3-isoxazolol

理论计算性质

JChem

• Acid pKa: 6.013704
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.13753334
• LogD (pH = 7.4): -1.2313248
• Log P: -0.2374572
• 摩尔折射率: 97.4606 cm^3
• 极化性: 38.010746 Å^3
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.94
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5