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

• ChemBase编号: 835278
• 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)c3cnc(nc3)CC)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC=C(C)C
• InChI: InChI=1S/C18H26N4O3S/c1-4-17-19-9-14(10-20-17)18(23)22-8-7-21(6-5-13(2)3)15-11-26(24,25)12-16(15)22/h5,9-10,15-16H,4,6-8,11-12H2,1-3H3/t15-,16+/m1/s1
• InChIKey: SHLZOXXOWIIKPW-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-ethylpyrimidine-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-ethylpyrimidine-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-ethyl-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): 0.39654687
• LogD (pH = 7.4): 0.45813194
• Log P: 0.4589764
• 摩尔折射率: 100.9559 cm^3
• 极化性: 39.276142 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.42
• LOG S: -2.32
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 4