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

• ChemBase编号: 590862
• 分子式: C13H21N3O3S2
• 平均质量: 331.45414
• 单一同位素质量: 331.10243355
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1nccs1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nccs1
• InChI: InChI=1S/C13H21N3O3S2/c1-19-6-5-15-3-4-16(8-13-14-2-7-20-13)12-10-21(17,18)9-11(12)15/h2,7,11-12H,3-6,8-10H2,1H3/t11-,12+/m1/s1
• InChIKey: CXTOYNRJMKSGBW-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyethyl)-4-(1,3-thiazol-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyethyl)-4-(1,3-thiazol-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2-methoxyethyl)-4-(1,3-thiazol-2-ylmethyl)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): -1.0283864
• LogD (pH = 7.4): -0.7777101
• Log P: -0.7733632
• 摩尔折射率: 81.1719 cm^3
• 极化性: 33.056137 Å^3
• 极化表面积: 62.74 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: 0.07
• LOG S: -0.67
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5