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

• ChemBase编号: 782083
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1ncccn1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ncccn1
• InChI: InChI=1S/C14H22N4O3S/c1-21-8-7-17-5-6-18(9-14-15-3-2-4-16-14)13-11-22(19,20)10-12(13)17/h2-4,12-13H,5-11H2,1H3/t12-,13+/m1/s1
• InChIKey: JOEWCVGIZZBLFQ-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.3933665
• LogD (pH = 7.4): -1.020559
• Log P: -1.0129632
• 摩尔折射率: 82.8115 cm^3
• 极化性: 33.457695 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -1.08
• LOG S: 0.35
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5