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

• ChemBase编号: 387861
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3c(onc3C)C)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C16H25N3O4S/c1-4-18-7-8-19(15-10-24(21,22)9-14(15)18)16(20)6-5-13-11(2)17-23-12(13)3/h14-15H,4-10H2,1-3H3/t14-,15+/m1/s1
• InChIKey: HUTVWYFZEBKWJC-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-4-ethyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-4-ethyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-4-ethyloctahydrothieno[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): -0.8033224
• LogD (pH = 7.4): -0.62750465
• Log P: -0.6247323
• 摩尔折射率: 90.5063 cm^3
• 极化性: 35.629078 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.23
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4