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

• ChemBase编号: 623088
• 分子式: C19H27N3O4S
• 平均质量: 393.50038
• 单一同位素质量: 393.17222736
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)CCc1c(C)cccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C)CCc1ccccc1C
• InChI: InChI=1S/C19H27N3O4S/c1-14-6-4-5-7-15(14)8-9-18(23)21-10-11-22(19(24)20(2)3)17-13-27(25,26)12-16(17)21/h4-7,16-17H,8-13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: QMTZAYBMIIKMDI-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-N,N-dimethyl-4-[3-(2-methylphenyl)propanoyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-N,N-dimethyl-4-[3-(2-methylphenyl)propanoyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-N,N-dimethyl-4-[3-(2-methylphenyl)propanoyl]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): 0.17710483
• LogD (pH = 7.4): 0.17710513
• Log P: 0.17710514
• 摩尔折射率: 102.357 cm^3
• 极化性: 40.50821 Å^3
• 极化表面积: 78.0 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: 1.53
• LOG S: -3.38
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 3