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

• ChemBase编号: 517197
• 分子式: C19H30N2O4S
• 平均质量: 382.5175
• 单一同位素质量: 382.19262845
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(CCN2Cc2c(OC)cccc2OC)CC(C)C)C1
• Canonical SMILES: COc1cccc(c1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(C)C)OC
• InChI: InChI=1S/C19H30N2O4S/c1-14(2)10-20-8-9-21(17-13-26(22,23)12-16(17)20)11-15-18(24-3)6-5-7-19(15)25-4/h5-7,14,16-17H,8-13H2,1-4H3/t16-,17+/m1/s1
• InChIKey: JJGDQIKNSLJSDE-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2,6-dimethoxyphenyl)methyl]-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2,6-dimethoxyphenyl)methyl]-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2,6-dimethoxybenzyl)-4-isobutyloctahydrothieno[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): 0.26182297
• LogD (pH = 7.4): 1.3943658
• Log P: 1.4706137
• 摩尔折射率: 102.2636 cm^3
• 极化性: 41.393513 Å^3
• 极化表面积: 59.08 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: 6
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.24
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6