(4aS,7aR)-1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-(2-methylpropyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 788126
• 分子式: C15H25N3O5S2
• 平均质量: 391.5061
• 单一同位素质量: 391.12356292
• SMILES: S(=O)(=O)(N1[C@@H]2[C@H](N(CC1)CC(C)C)CS(=O)(=O)C2)c1c(onc1C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)S(=O)(=O)c1c(C)noc1C)C
• InChI: InChI=1S/C15H25N3O5S2/c1-10(2)7-17-5-6-18(14-9-24(19,20)8-13(14)17)25(21,22)15-11(3)16-23-12(15)4/h10,13-14H,5-9H2,1-4H3/t13-,14+/m1/s1
• InChIKey: SMAWMIOYLAKCEM-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(dimethyl-1,2-oxazol-4-ylsulfonyl)-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]-4-isobutyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4735623
• LogD (pH = 7.4): -0.40749153
• Log P: -0.4065807
• 摩尔折射率: 93.929 cm^3
• 极化性: 37.933773 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: 7
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.17
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 3