2-[(4aR,7aS)-4-[(3,5-dimethylphenyl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide

• ChemBase编号: 548700
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(cc(c3)C)C)CCN2CC(=O)N(C)C)C1
• Canonical SMILES: Cc1cc(CN2CCN([C@H]3[C@@H]2CS(=O)(=O)C3)CC(=O)N(C)C)cc(c1)C
• InChI: InChI=1S/C19H29N3O3S/c1-14-7-15(2)9-16(8-14)10-21-5-6-22(11-19(23)20(3)4)18-13-26(24,25)12-17(18)21/h7-9,17-18H,5-6,10-13H2,1-4H3/t17-,18+/m0/s1
• InChIKey: GKRBNGZJIWHJML-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-4-[(3,5-dimethylphenyl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(4aR,7aS)-4-[(3,5-dimethylphenyl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• 别名: 2-[(4aR*,7aS*)-4-(3,5-dimethylbenzyl)-6,6-dioxidohexahydrothieno[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): 0.13230336
• LogD (pH = 7.4): 0.6729653
• Log P: 0.6868887
• 摩尔折射率: 103.3756 cm^3
• 极化性: 41.094578 Å^3
• 极化表面积: 60.93 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: 5
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.82
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4