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

• ChemBase编号: 458043
• 分子式: C17H20N6O3S
• 平均质量: 388.4441
• 单一同位素质量: 388.13175953
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nc(nc(c3)C)C)CCN([C@@H]2C1)c1ncccn1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C17H20N6O3S/c1-11-8-13(21-12(2)20-11)16(24)22-6-7-23(17-18-4-3-5-19-17)15-10-27(25,26)9-14(15)22/h3-5,8,14-15H,6-7,9-10H2,1-2H3/t14-,15+/m0/s1
• InChIKey: MMYDHJWBDONBRT-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -0.29978198
• LogD (pH = 7.4): -0.29790205
• Log P: -0.29787803
• 摩尔折射率: 98.5391 cm^3
• 极化性: 37.73863 Å^3
• 极化表面积: 109.25 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: 7
• 质子供体: 0
• Log P: -0.25
• LOG S: -3.13
• 极化表面积: 109.25 Å^2
• 可自由旋转的化学键: 2