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

• ChemBase编号: 720073
• 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]2[C@@H](N(C(=O)c3cc(no3)C(C)C)CCN2C(=O)C(C)C)C1
• Canonical SMILES: CC(C(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1onc(c1)C(C)C)C
• InChI: InChI=1S/C17H25N3O5S/c1-10(2)12-7-15(25-18-12)17(22)20-6-5-19(16(21)11(3)4)13-8-26(23,24)9-14(13)20/h7,10-11,13-14H,5-6,8-9H2,1-4H3/t13-,14+/m1/s1
• InChIKey: ZKQKLBZUPUUDCX-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methylpropanoyl)-4-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-isopropyl-1,2-oxazole-5-carbonyl)-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyryl-4-[(3-isopropyl-5-isoxazolyl)carbonyl]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): 0.028103014
• LogD (pH = 7.4): 0.028104033
• Log P: 0.028104046
• 摩尔折射率: 94.5071 cm^3
• 极化性: 37.097134 Å^3
• 极化表面积: 100.79 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: -1.03
• LOG S: -2.43
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 3