(4aS,7aR)-1-[(2-methylpyrimidin-5-yl)methyl]-4-pentanoyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 650504
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CCCC)CCN([C@H]2C1)Cc1cnc(nc1)C
• Canonical SMILES: CCCCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnc(nc1)C
• InChI: InChI=1S/C17H26N4O3S/c1-3-4-5-17(22)21-7-6-20(10-14-8-18-13(2)19-9-14)15-11-25(23,24)12-16(15)21/h8-9,15-16H,3-7,10-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: VERCQSCIFHIIGF-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2-methylpyrimidin-5-yl)methyl]-4-pentanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2-methylpyrimidin-5-yl)methyl]-4-pentanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2-methyl-5-pyrimidinyl)methyl]-4-pentanoyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.09
• LOG S: -3.1
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.06429974
• LogD (pH = 7.4): -0.049940966
• Log P: -0.0497548
• 摩尔折射率: 94.9818 cm^3
• 极化性: 37.89254 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6