(4aR,7aS)-N,N-dimethyl-4-(5-methyl-1,3-oxazole-4-carbonyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 740807
• 分子式: C14H20N4O5S
• 平均质量: 356.3974
• 单一同位素质量: 356.11544076
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ncoc3C)CCN([C@@H]2C1)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ncoc1C)N(C)C
• InChI: InChI=1S/C14H20N4O5S/c1-9-12(15-8-23-9)13(19)17-4-5-18(14(20)16(2)3)11-7-24(21,22)6-10(11)17/h8,10-11H,4-7H2,1-3H3/t10-,11+/m0/s1
• InChIKey: COUXMZSWOVATMI-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-N,N-dimethyl-4-(5-methyl-1,3-oxazole-4-carbonyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-N,N-dimethyl-4-(5-methyl-1,3-oxazole-4-carbonyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-N,N-dimethyl-4-[(5-methyl-1,3-oxazol-4-yl)carbonyl]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): -2.2337475
• LogD (pH = 7.4): -2.2337472
• Log P: -2.2337472
• 摩尔折射率: 84.1505 cm^3
• 极化性: 32.802586 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: -2.09
• LOG S: -1.32
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 1