(4aS,7aR)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-(2-methylpropanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 772686
• 分子式: C17H27N5O3S
• 平均质量: 381.49298
• 单一同位素质量: 381.18346075
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)Cc1cnc(nc1)N(C)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnc(nc1)N(C)C)C(C)C
• InChI: InChI=1S/C17H27N5O3S/c1-12(2)16(23)22-6-5-21(14-10-26(24,25)11-15(14)22)9-13-7-18-17(19-8-13)20(3)4/h7-8,12,14-15H,5-6,9-11H2,1-4H3/t14-,15+/m0/s1
• InChIKey: GXRBVRGHKFZDPP-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-{[(4aS*,7aR*)-4-isobutyryl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-N,N-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.13882379
• LogD (pH = 7.4): -0.124792755
• Log P: -0.12461091
• 摩尔折射率: 100.1045 cm^3
• 极化性: 39.12173 Å^3
• 极化表面积: 86.71 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: 6
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.56
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4