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

• ChemBase编号: 595249
• 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](C1)N(CCN2Cc1c(c(c(cc1)OC)C)C)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C19H30N2O4S/c1-14-15(2)19(25-4)6-5-16(14)11-21-8-7-20(9-10-24-3)17-12-26(22,23)13-18(17)21/h5-6,17-18H,7-13H2,1-4H3/t17-,18+/m1/s1
• InChIKey: RZYMLEDDUZHUAQ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(2-methoxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(2-methoxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(4-methoxy-2,3-dimethylbenzyl)-4-(2-methoxyethyl)octahydrothieno[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): 0.4802739
• LogD (pH = 7.4): 1.3288714
• Log P: 1.3638492
• 摩尔折射率: 103.1821 cm^3
• 极化性: 41.258278 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: 0.93
• LOG S: -1.77
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6