(4aR,7aS)-4-[(2-methoxyphenyl)methyl]-N,N-dimethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 857543
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C17H25N3O4S/c1-18(2)17(21)20-9-8-19(14-11-25(22,23)12-15(14)20)10-13-6-4-5-7-16(13)24-3/h4-7,14-15H,8-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: KPESEJUHZOTVPB-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-4-[(2-methoxyphenyl)methyl]-N,N-dimethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-4-[(2-methoxyphenyl)methyl]-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-4-(2-methoxybenzyl)-N,N-dimethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.32207906
• LogD (pH = 7.4): -0.27593836
• Log P: -0.27531722
• 摩尔折射率: 94.7975 cm^3
• 极化性: 37.887634 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.7
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3