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

• ChemBase编号: 466375
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(ccc1)C)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(c1)C
• InChI: InChI=1S/C17H26N2O3S/c1-14-4-3-5-15(10-14)11-19-7-6-18(8-9-22-2)16-12-23(20,21)13-17(16)19/h3-5,10,16-17H,6-9,11-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: QUXKRWXLWDPOCF-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyethyl)-4-[(3-methylphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyethyl)-4-[(3-methylphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2-methoxyethyl)-4-(3-methylbenzyl)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): 0.09486032
• LogD (pH = 7.4): 0.9703908
• Log P: 1.008099
• 摩尔折射率: 91.6777 cm^3
• 极化性: 36.967995 Å^3
• 极化表面积: 49.85 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: 5
• 质子供体: 0
• Log P: 0.55
• LOG S: -1.13
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5