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

• ChemBase编号: 406772
• 分子式: C14H21N3O6S2
• 平均质量: 391.46304
• 单一同位素质量: 391.08717741
• SMILES: S(=O)(=O)(N1[C@@H]2[C@H](N(C(=O)CC)CC1)CS(=O)(=O)C2)c1c(onc1C)C
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C14H21N3O6S2/c1-4-13(18)16-5-6-17(12-8-24(19,20)7-11(12)16)25(21,22)14-9(2)15-23-10(14)3/h11-12H,4-8H2,1-3H3/t11-,12+/m1/s1
• InChIKey: SNGSTHOCPMEKIY-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-propanoyl-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-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]-4-propionyloctahydrothieno[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): -1.723456
• LogD (pH = 7.4): -1.7234538
• Log P: -1.7234536
• 摩尔折射率: 89.0829 cm^3
• 极化性: 35.900352 Å^3
• 极化表面积: 117.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.16
• LOG S: -3.23
• 极化表面积: 117.86 Å^2
• 可自由旋转的化学键: 2