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

• ChemBase编号: 408235
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cnc(nc3)C)CCN2Cc2ccccc2)C1
• Canonical SMILES: Cc1ncc(cn1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C19H24N4O2S/c1-15-20-9-17(10-21-15)12-23-8-7-22(11-16-5-3-2-4-6-16)18-13-26(24,25)14-19(18)23/h2-6,9-10,18-19H,7-8,11-14H2,1H3/t18-,19+/m1/s1
• InChIKey: FEQXTZQMZCBAIL-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: -0.32
• LOG S: -0.63

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.26626158
• LogD (pH = 7.4): 0.8571946
• Log P: 0.8735609
• 摩尔折射率: 101.4943 cm^3
• 极化性: 40.394592 Å^3
• 极化表面积: 66.4 Å^2