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

• ChemBase编号: 477932
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2Cc1ccc(cc1)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1)C)C
• InChI: InChI=1S/C19H28N2O2S/c1-15(2)8-9-20-10-11-21(12-17-6-4-16(3)5-7-17)19-14-24(22,23)13-18(19)20/h4-8,18-19H,9-14H2,1-3H3/t18-,19+/m1/s1
• InChIKey: PUXQYLPCVOXWBG-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-[(4-methylphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-[(4-methylphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(4-methylbenzyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4439676
• LogD (pH = 7.4): 2.3726392
• Log P: 2.4163206
• 摩尔折射率: 99.7524 cm^3
• 极化性: 39.719563 Å^3
• 极化表面积: 40.62 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: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.06
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4