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

• ChemBase编号: 422225
• 分子式: C14H23N3O3S
• 平均质量: 313.41572
• 单一同位素质量: 313.14601261
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1nc(oc1)C)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1coc(n1)C
• InChI: InChI=1S/C14H23N3O3S/c1-3-4-16-5-6-17(7-12-8-20-11(2)15-12)14-10-21(18,19)9-13(14)16/h8,13-14H,3-7,9-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: VWSFCNCMUPGLPR-KGLIPLIRSA-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-propyl-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-propyl-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-propyloctahydrothieno[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): -1.2316228
• LogD (pH = 7.4): -0.460662
• Log P: -0.43258855
• 摩尔折射率: 79.4935 cm^3
• 极化性: 32.294975 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.64
• LOG S: 0.07
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4