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

• ChemBase编号: 383879
• 分子式: C15H17N5O3S2
• 平均质量: 379.45718
• 单一同位素质量: 379.07728143
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3sc(nc3)C)CCN([C@@H]2C1)c1ncccn1
• Canonical SMILES: Cc1ncc(s1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C15H17N5O3S2/c1-10-18-7-13(24-10)14(21)19-5-6-20(15-16-3-2-4-17-15)12-9-25(22,23)8-11(12)19/h2-4,7,11-12H,5-6,8-9H2,1H3/t11-,12+/m0/s1
• InChIKey: PXIPZSKEBSOXRN-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-methyl-1,3-thiazole-5-carbonyl)-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-methyl-1,3-thiazole-5-carbonyl)-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2-methyl-1,3-thiazol-5-yl)carbonyl]-4-pyrimidin-2-yloctahydrothieno[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): -0.54299486
• LogD (pH = 7.4): -0.54108286
• Log P: -0.5410584
• 摩尔折射率: 92.4641 cm^3
• 极化性: 35.605885 Å^3
• 极化表面积: 96.36 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: 6
• 质子供体: 0
• Log P: -0.68
• LOG S: -2.7
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 2