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

• ChemBase编号: 467764
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(ccc3)C)CCN2CC(=O)N(C)C)C1
• Canonical SMILES: Cc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)N(C)C
• InChI: InChI=1S/C18H27N3O3S/c1-14-5-4-6-15(9-14)10-20-7-8-21(11-18(22)19(2)3)17-13-25(23,24)12-16(17)20/h4-6,9,16-17H,7-8,10-13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: NFHCWISTNZFEPR-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-4-[(3-methylphenyl)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-methylphenyl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• 别名: N,N-dimethyl-2-[(4aR*,7aS*)-4-(3-methylbenzyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.31407705
• LogD (pH = 7.4): 0.16227227
• Log P: 0.17346732
• 摩尔折射率: 98.3344 cm^3
• 极化性: 39.33212 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: 0.54
• LOG S: -2.33
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4