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

• ChemBase编号: 586732
• 分子式: C15H25N3O4S
• 平均质量: 343.4417
• 单一同位素质量: 343.1565773
• SMILES: S1(=O)(=O)C[C@@H]2N(Cc3c(onc3C)C)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C15H25N3O4S/c1-11-13(12(2)22-16-11)8-18-5-4-17(6-7-21-3)14-9-23(19,20)10-15(14)18/h14-15H,4-10H2,1-3H3/t14-,15+/m1/s1
• InChIKey: PQEFSOCYLKKGCY-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(2-methoxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(2-methoxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3,5-dimethylisoxazol-4-yl)methyl]-4-(2-methoxyethyl)octahydrothieno[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): -1.3
• LogD (pH = 7.4): -0.8211389
• Log P: -0.8098455
• 摩尔折射率: 87.8197 cm^3
• 极化性: 34.780216 Å^3
• 极化表面积: 75.88 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: 0
• Log P: -1.13
• LOG S: 0.27
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5