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

• ChemBase编号: 616102
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(ccc3)C)CCN([C@@H]2C1)c1ncccn1
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C18H20N4O3S/c1-13-4-2-5-14(10-13)17(23)21-8-9-22(18-19-6-3-7-20-18)16-12-26(24,25)11-15(16)21/h2-7,10,15-16H,8-9,11-12H2,1H3/t15-,16+/m0/s1
• InChIKey: XZYQBFCXYJWOQV-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-methylbenzoyl)-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-methylbenzoyl)-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-methylbenzoyl)-4-pyrimidin-2-yloctahydrothieno[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): 1.0562499
• LogD (pH = 7.4): 1.0580431
• Log P: 1.058066
• 摩尔折射率: 98.0721 cm^3
• 极化性: 37.683315 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.67
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 2