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

• ChemBase编号: 614296
• 分子式: C15H25N3O3S
• 平均质量: 327.4423
• 单一同位素质量: 327.16166268
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCN2CC(=O)N(C)C)CC#CCC
• Canonical SMILES: CCC#CCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)N(C)C
• InChI: InChI=1S/C15H25N3O3S/c1-4-5-6-7-17-8-9-18(10-15(19)16(2)3)14-12-22(20,21)11-13(14)17/h13-14H,4,7-12H2,1-3H3/t13-,14+/m0/s1
• InChIKey: PORSFTLLQFYZRV-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.72822356
• LogD (pH = 7.4): -0.5580109
• Log P: -0.55534536
• 摩尔折射率: 86.3626 cm^3
• 极化性: 34.267475 Å^3
• 极化表面积: 60.93 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: 5
• 质子供体: 0
• Log P: 0.16
• LOG S: -3.03
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5