(4aS,7aR)-1-(2,4-dimethylpyrimidine-5-carbonyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 710497
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nc(nc3)C)C)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc(nc1C)C)C
• InChI: InChI=1S/C18H26N4O3S/c1-12(2)5-6-21-7-8-22(17-11-26(24,25)10-16(17)21)18(23)15-9-19-14(4)20-13(15)3/h5,9,16-17H,6-8,10-11H2,1-4H3/t16-,17+/m1/s1
• InChIKey: BVJZCKFFUBHCTJ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2,4-dimethylpyrimidine-5-carbonyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2,4-dimethylpyrimidine-5-carbonyl)-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2,4-dimethyl-5-pyrimidinyl)carbonyl]-4-(3-methyl-2-buten-1-yl)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): -0.054512534
• LogD (pH = 7.4): 0.009849181
• Log P: 0.010734313
• 摩尔折射率: 100.9205 cm^3
• 极化性: 39.20124 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.57
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3