(4aR,7aS)-4-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-N,N-dimethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 761775
• 分子式: C16H24N4O5S
• 平均质量: 384.45056
• 单一同位素质量: 384.14674089
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)Cc1c(onc1C)C
• Canonical SMILES: CN(C(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1c(C)noc1C)C
• InChI: InChI=1S/C16H24N4O5S/c1-10-12(11(2)25-17-10)7-15(21)19-5-6-20(16(22)18(3)4)14-9-26(23,24)8-13(14)19/h13-14H,5-9H2,1-4H3/t13-,14+/m0/s1
• InChIKey: OPODZJAOZDZHED-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-4-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-N,N-dimethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-4-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-4-[(3,5-dimethyl-4-isoxazolyl)acetyl]-N,N-dimethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0854557
• LogD (pH = 7.4): -2.0854087
• Log P: -2.085408
• 摩尔折射率: 93.898 cm^3
• 极化性: 36.557404 Å^3
• 极化表面积: 104.03 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: 6
• 质子供体: 0
• Log P: -0.66
• LOG S: -2.75
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 2