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

• ChemBase编号: 419300
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C18H22N4O3S/c1-25-15-5-2-4-14(10-15)11-21-8-9-22(18-19-6-3-7-20-18)17-13-26(23,24)12-16(17)21/h2-7,10,16-17H,8-9,11-13H2,1H3/t16-,17+/m0/s1
• InChIKey: TZPXCJSUPOTQPQ-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.49
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 1.84

JChem

• 摩尔折射率: 99.165 cm^3
• 极化性: 38.943462 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.9463061
• LogD (pH = 7.4): 1.0292118
• Log P: 1.0303777