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

• ChemBase编号: 583765
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3nc(nc(c3)C)C)CCN2C(=O)C2CC2)C1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CC1
• InChI: InChI=1S/C17H22N4O4S/c1-10-7-13(19-11(2)18-10)17(23)21-6-5-20(16(22)12-3-4-12)14-8-26(24,25)9-15(14)21/h7,12,14-15H,3-6,8-9H2,1-2H3/t14-,15+/m1/s1
• InChIKey: XEJVPCKBUGUADA-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclopropanecarbonyl-4-(2,6-dimethylpyrimidine-4-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclopropanecarbonyl-4-(2,6-dimethylpyrimidine-4-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]octahydrothieno[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): -0.91940135
• LogD (pH = 7.4): -0.9193008
• Log P: -0.9192995
• 摩尔折射率: 93.1007 cm^3
• 极化性: 36.65804 Å^3
• 极化表面积: 100.54 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: -1.22
• LOG S: -2.23
• 极化表面积: 100.54 Å^2
• 可自由旋转的化学键: 2