(4aR,7aS)-1-butyl-4-[(3,5-dimethylphenyl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 440050
• 分子式: C19H30N2O2S
• 平均质量: 350.5187
• 单一同位素质量: 350.20279921
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(cc(c1)C)C)CCCC
• Canonical SMILES: CCCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C19H30N2O2S/c1-4-5-6-20-7-8-21(19-14-24(22,23)13-18(19)20)12-17-10-15(2)9-16(3)11-17/h9-11,18-19H,4-8,12-14H2,1-3H3/t18-,19+/m1/s1
• InChIKey: HGUNEWOETMLVHJ-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-butyl-4-[(3,5-dimethylphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-butyl-4-[(3,5-dimethylphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-butyl-4-(3,5-dimethylbenzyl)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): 1.4586701
• LogD (pH = 7.4): 2.7679377
• Log P: 2.892395
• 摩尔折射率: 99.549 cm^3
• 极化性: 39.881115 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.19
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5