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

• ChemBase编号: 835923
• 分子式: C14H21N3O4S
• 平均质量: 327.39924
• 单一同位素质量: 327.12527717
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC)CCN([C@H]2C1)Cc1nc(oc1)C
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1coc(n1)C
• InChI: InChI=1S/C14H21N3O4S/c1-3-14(18)17-5-4-16(6-11-7-21-10(2)15-11)12-8-22(19,20)9-13(12)17/h7,12-13H,3-6,8-9H2,1-2H3/t12-,13+/m0/s1
• InChIKey: WTXQPHHSLABFRU-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3882885
• LogD (pH = 7.4): -1.3845367
• Log P: -1.3844887
• 摩尔折射率: 79.119 cm^3
• 极化性: 32.045765 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.93
• LOG S: -2.1
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3