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

• ChemBase编号: 760383
• 分子式: C15H22N4O5S
• 平均质量: 370.42398
• 单一同位素质量: 370.13109082
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ncoc3CC)CCN([C@@H]2C1)C(=O)N(C)C
• Canonical SMILES: CCc1ocnc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C15H22N4O5S/c1-4-12-13(16-9-24-12)14(20)18-5-6-19(15(21)17(2)3)11-8-25(22,23)7-10(11)18/h9-11H,4-8H2,1-3H3/t10-,11+/m0/s1
• InChIKey: RHZGZPXTQPCNAL-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-4-(5-ethyl-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-(5-ethyl-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-[(5-ethyl-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): -1.711225
• LogD (pH = 7.4): -1.7112249
• Log P: -1.7112249
• 摩尔折射率: 88.6745 cm^3
• 极化性: 34.61889 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: -1.55
• LOG S: -1.89
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 2