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

• ChemBase编号: 597865
• 分子式: C20H32N2O3S
• 平均质量: 380.54468
• 单一同位素质量: 380.21336389
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCN2Cc1c(cc(cc1)C)OC)CCC(C)C
• Canonical SMILES: COc1cc(C)ccc1CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCC(C)C
• InChI: InChI=1S/C20H32N2O3S/c1-15(2)7-8-21-9-10-22(19-14-26(23,24)13-18(19)21)12-17-6-5-16(3)11-20(17)25-4/h5-6,11,15,18-19H,7-10,12-14H2,1-4H3/t18-,19+/m0/s1
• InChIKey: LAZFEWSRORSDOQ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[(2-methoxy-4-methylphenyl)methyl]-4-(3-methylbutyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[(2-methoxy-4-methylphenyl)methyl]-4-(3-methylbutyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2-methoxy-4-methylbenzyl)-4-(3-methylbutyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0963724
• LogD (pH = 7.4): 2.3894324
• Log P: 2.5083213
• 摩尔折射率: 105.5196 cm^3
• 极化性: 42.473705 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.24
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6