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

• ChemBase编号: 461051
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)CCc1ccccc1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCc1ccccc1)N(C)C
• InChI: InChI=1S/C17H25N3O3S/c1-18(2)17(21)20-11-10-19(9-8-14-6-4-3-5-7-14)15-12-24(22,23)13-16(15)20/h3-7,15-16H,8-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: LTAXGXIZIOLVQP-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-N,N-dimethyl-6,6-dioxo-4-(2-phenylethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-N,N-dimethyl-6,6-dioxo-4-(2-phenylethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-N,N-dimethyl-4-(2-phenylethyl)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): -0.05786274
• LogD (pH = 7.4): 0.16723725
• Log P: 0.17101525
• 摩尔折射率: 93.0893 cm^3
• 极化性: 37.113796 Å^3
• 极化表面积: 60.93 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: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.95
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3