2-[(4aR,7aS)-4-(3-methoxypropyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide

• ChemBase编号: 773263
• 分子式: C14H27N3O4S
• 平均质量: 333.44688
• 单一同位素质量: 333.17222736
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCN2CC(=O)N(C)C)CCCOC
• Canonical SMILES: COCCCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)N(C)C
• InChI: InChI=1S/C14H27N3O4S/c1-15(2)14(18)9-17-7-6-16(5-4-8-21-3)12-10-22(19,20)11-13(12)17/h12-13H,4-11H2,1-3H3/t12-,13+/m0/s1
• InChIKey: CKTPPSMBTHENRC-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-4-(3-methoxypropyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(4aR,7aS)-4-(3-methoxypropyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• 别名: 2-[(4aR*,7aS*)-4-(3-methoxypropyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.7433164
• LogD (pH = 7.4): -2.0723827
• Log P: -2.0514429
• 摩尔折射率: 84.5895 cm^3
• 极化性: 34.24519 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.29
• LOG S: -1.84
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6