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

• ChemBase编号: 750898
• 分子式: C16H23ClN2O4S
• 平均质量: 374.88282
• 单一同位素质量: 374.10670591
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(c(c(c1)OC)OC)Cl)C
• Canonical SMILES: COc1c(Cl)cc(cc1OC)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C16H23ClN2O4S/c1-18-4-5-19(14-10-24(20,21)9-13(14)18)8-11-6-12(17)16(23-3)15(7-11)22-2/h6-7,13-14H,4-5,8-10H2,1-3H3/t13-,14+/m1/s1
• InChIKey: OOBMEMLMJRQMEY-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-chloro-4,5-dimethoxybenzyl)-4-methyloctahydrothieno[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): 0.24037738
• LogD (pH = 7.4): 0.81481993
• Log P: 0.8303552
• 摩尔折射率: 93.3242 cm^3
• 极化性: 37.80953 Å^3
• 极化表面积: 59.08 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: 0.86
• LOG S: -1.66
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4