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

• ChemBase编号: 381496
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc2c(c1)cccc2)N(C)C
• InChI: InChI=1S/C20H25N3O3S/c1-21(2)20(24)23-10-9-22(18-13-27(25,26)14-19(18)23)12-15-7-8-16-5-3-4-6-17(16)11-15/h3-8,11,18-19H,9-10,12-14H2,1-2H3/t18-,19+/m0/s1
• InChIKey: ISCYAQMSKQNNRG-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.69588834
• LogD (pH = 7.4): 0.869108
• Log P: 0.8718308
• 摩尔折射率: 104.7845 cm^3
• 极化性: 42.825447 Å^3
• 极化表面积: 60.93 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: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.97
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2