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

• ChemBase编号: 744507
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3nc(nc(c3)C)C)CCN2C(=O)C(C)C)C1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C
• InChI: InChI=1S/C17H24N4O4S/c1-10(2)16(22)20-5-6-21(15-9-26(24,25)8-14(15)20)17(23)13-7-11(3)18-12(4)19-13/h7,10,14-15H,5-6,8-9H2,1-4H3/t14-,15+/m1/s1
• InChIKey: QYKVNDLMAVZORM-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2,6-dimethylpyrimidine-4-carbonyl)-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2,6-dimethylpyrimidine-4-carbonyl)-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-4-isobutyryloctahydrothieno[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): -0.44896707
• LogD (pH = 7.4): -0.4488665
• Log P: -0.4488652
• 摩尔折射率: 94.9029 cm^3
• 极化性: 37.3677 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: -0.71
• LOG S: -2.68
• 极化表面积: 100.54 Å^2
• 可自由旋转的化学键: 2