(4aR,7aS)-1-(2-methoxyethyl)-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 544409
• 分子式: C15H23N3O5S
• 平均质量: 357.42522
• 单一同位素质量: 357.13584185
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3onc(c3)C)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C15H23N3O5S/c1-11-7-12(23-16-11)8-15(19)18-4-3-17(5-6-22-2)13-9-24(20,21)10-14(13)18/h7,13-14H,3-6,8-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: TZAGMYWYDUIPTD-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyethyl)-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyethyl)-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2-methoxyethyl)-4-[(3-methylisoxazol-5-yl)acetyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8321365
• LogD (pH = 7.4): -1.7537415
• Log P: -1.7526447
• 摩尔折射率: 86.928 cm^3
• 极化性: 34.615166 Å^3
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -1.25
• LOG S: -2.05
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 5