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

• ChemBase编号: 493635
• 分子式: C14H23N3O4S
• 平均质量: 329.41512
• 单一同位素质量: 329.14092723
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1nc(oc1)C)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1coc(n1)C
• InChI: InChI=1S/C14H23N3O4S/c1-11-15-12(8-21-11)7-17-4-3-16(5-6-20-2)13-9-22(18,19)10-14(13)17/h8,13-14H,3-7,9-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: DTIVNNURLFBCLJ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyethyl)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyethyl)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2-methoxyethyl)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]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): -1.7375599
• LogD (pH = 7.4): -1.3664395
• Log P: -1.3588943
• 摩尔折射率: 81.2644 cm^3
• 极化性: 33.024372 Å^3
• 极化表面积: 75.88 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: -1.96
• LOG S: 0.48
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5