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

• ChemBase编号: 352401
• 分子式: C14H22N4O4S
• 平均质量: 342.41388
• 单一同位素质量: 342.1361762
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1nc(oc1)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1coc(n1)C)N(C)C
• InChI: InChI=1S/C14H22N4O4S/c1-10-15-11(7-22-10)6-17-4-5-18(14(19)16(2)3)13-9-23(20,21)8-12(13)17/h7,12-13H,4-6,8-9H2,1-3H3/t12-,13+/m0/s1
• InChIKey: FRHNBAPSPKMJTG-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-N,N-dimethyl-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-N,N-dimethyl-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-N,N-dimethyl-4-[(2-methyl-1,3-oxazol-4-yl)methyl]hexahydrothieno[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): -1.974539
• LogD (pH = 7.4): -1.97126
• Log P: -1.971218
• 摩尔折射率: 82.9622 cm^3
• 极化性: 33.2064 Å^3
• 极化表面积: 86.96 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: -1.0
• LOG S: -2.15
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 2