(4aR,7aS)-1-ethyl-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 791451
• 分子式: C16H26N4O2S2
• 平均质量: 370.53324
• 单一同位素质量: 370.14971809
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1sc(nc1)N1CCCC1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C16H26N4O2S2/c1-2-18-7-8-20(15-12-24(21,22)11-14(15)18)10-13-9-17-16(23-13)19-5-3-4-6-19/h9,14-15H,2-8,10-12H2,1H3/t14-,15+/m1/s1
• InChIKey: XCZBPBUCRNIZCX-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]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): 0.32167497
• LogD (pH = 7.4): 0.8733552
• Log P: 0.8877846
• 摩尔折射率: 96.777 cm^3
• 极化性: 38.25694 Å^3
• 极化表面积: 56.75 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: 5
• 质子供体: 0
• Log P: -0.6
• LOG S: -0.38
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4