(4aR,7aS)-4-(dimethyl-1,3-oxazole-4-carbonyl)-N,N-dimethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 633531
• 分子式: C15H22N4O5S
• 平均质量: 370.42398
• 单一同位素质量: 370.13109082
• SMILES: c1(C(=O)N2[C@@H]3[C@H](N(C(=O)N(C)C)CC2)CS(=O)(=O)C3)nc(oc1C)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1nc(oc1C)C)N(C)C
• InChI: InChI=1S/C15H22N4O5S/c1-9-13(16-10(2)24-9)14(20)18-5-6-19(15(21)17(3)4)12-8-25(22,23)7-11(12)18/h11-12H,5-8H2,1-4H3/t11-,12+/m0/s1
• InChIKey: ZUTQFFDJHMGFCZ-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-4-(dimethyl-1,3-oxazole-4-carbonyl)-N,N-dimethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-4-(dimethyl-1,3-oxazole-4-carbonyl)-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-4-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-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): -2.1106827
• LogD (pH = 7.4): -2.1106825
• Log P: -2.1106825
• 摩尔折射率: 88.5912 cm^3
• 极化性: 34.548542 Å^3
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -2.4
• LOG S: -1.16
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 1