(4aS,7aR)-1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 434432
• 分子式: C17H25ClN2O4S
• 平均质量: 388.9094
• 单一同位素质量: 388.12235597
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(cc(c(c1)OCC)OC)Cl)C
• Canonical SMILES: CCOc1cc(CN2CCN([C@H]3[C@@H]2CS(=O)(=O)C3)C)c(cc1OC)Cl
• InChI: InChI=1S/C17H25ClN2O4S/c1-4-24-17-7-12(13(18)8-16(17)23-3)9-20-6-5-19(2)14-10-25(21,22)11-15(14)20/h7-8,14-15H,4-6,9-11H2,1-3H3/t14-,15+/m1/s1
• InChIKey: AKVWEBSZNLKULU-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2-chloro-5-ethoxy-4-methoxybenzyl)-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): 0.63794774
• LogD (pH = 7.4): 1.1734735
• Log P: 1.1871632
• 摩尔折射率: 98.0728 cm^3
• 极化性: 39.619984 Å^3
• 极化表面积: 59.08 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: 6
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.33
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5