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

• ChemBase编号: 684448
• 分子式: C12H19N3O3S2
• 平均质量: 317.42756
• 单一同位素质量: 317.08678348
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1ncsc1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cscn1
• InChI: InChI=1S/C12H19N3O3S2/c16-4-3-14-1-2-15(5-10-6-19-9-13-10)12-8-20(17,18)7-11(12)14/h6,9,11-12,16H,1-5,7-8H2/t11-,12+/m1/s1
• InChIKey: XOJKRGGZAWYYPI-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-(1,3-thiazol-4-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-(1,3-thiazol-4-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-6,6-dioxido-4-(1,3-thiazol-4-ylmethyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.592457
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7445601
• LogD (pH = 7.4): -1.4145337
• Log P: -1.4081843
• 摩尔折射率: 76.5715 cm^3
• 极化性: 31.156265 Å^3
• 极化表面积: 73.74 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: 6
• 质子供体: 1
• Log P: -1.7
• LOG S: 0.5
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4