(4aR,7aS)-1-ethyl-4-[4-(1,3-oxazol-5-yl)benzoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 697226
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ccc(c4ocnc4)cc3)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cc1)c1cnco1
• InChI: InChI=1S/C18H21N3O4S/c1-2-20-7-8-21(16-11-26(23,24)10-15(16)20)18(22)14-5-3-13(4-6-14)17-9-19-12-25-17/h3-6,9,12,15-16H,2,7-8,10-11H2,1H3/t15-,16+/m1/s1
• InChIKey: RQLYWVWQHRMCOD-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-[4-(1,3-oxazol-5-yl)benzoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-[4-(1,3-oxazol-5-yl)benzoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-[4-(1,3-oxazol-5-yl)benzoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 极化性: 39.08774 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.365015
• LogD (pH = 7.4): -0.23771566
• Log P: -0.2358254
• 摩尔折射率: 96.3938 cm^3

Provided by Chembridge

• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0
• Log P: -0.21
• LOG S: -3.07