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

• ChemBase编号: 329436
• 分子式: C15H26N4O4S
• 平均质量: 358.45634
• 单一同位素质量: 358.16747633
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)N3CCCC3)CCN([C@@H]2C1)CC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)N1CCCC1
• InChI: InChI=1S/C15H26N4O4S/c1-16(2)14(20)9-18-7-8-19(15(21)17-5-3-4-6-17)13-11-24(22,23)10-12(13)18/h12-13H,3-11H2,1-2H3/t12-,13+/m1/s1
• InChIKey: IRSZCINAHKTXDP-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-6,6-dioxo-4-(pyrrolidine-1-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(4aR,7aS)-6,6-dioxo-4-(pyrrolidine-1-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• 别名: 2-[(4aR*,7aS*)-6,6-dioxido-4-(pyrrolidin-1-ylcarbonyl)hexahydrothieno[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): -2.3259072
• LogD (pH = 7.4): -2.31803
• Log P: -2.3179288
• 摩尔折射率: 88.9629 cm^3
• 极化性: 35.53693 Å^3
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.39
• LOG S: -2.79
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 2