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

• ChemBase编号: 466852
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cnc(nc1)C1CCCCC1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C19H30N4O2S/c1-2-22-8-9-23(18-14-26(24,25)13-17(18)22)12-15-10-20-19(21-11-15)16-6-4-3-5-7-16/h10-11,16-18H,2-9,12-14H2,1H3/t17-,18+/m1/s1
• InChIKey: IAMLFXVVUKRDRU-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7936879
• LogD (pH = 7.4): 1.4531946
• Log P: 1.4734187
• 摩尔折射率: 102.8325 cm^3
• 极化性: 41.127087 Å^3
• 极化表面积: 66.4 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: 0.67
• LOG S: -1.52
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4