(4aS,7aR)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(2-hydroxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 428075
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cnc(N(C)C)cc1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C16H26N4O3S/c1-18(2)16-4-3-13(9-17-16)10-20-6-5-19(7-8-21)14-11-24(22,23)12-15(14)20/h3-4,9,14-15,21H,5-8,10-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: SYGIZEFFSWCDHH-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(2-hydroxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(2-hydroxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-{[6-(dimethylamino)pyridin-3-yl]methyl}-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.592457
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3492974
• LogD (pH = 7.4): -0.6812919
• Log P: -0.66361994
• 摩尔折射率: 94.4705 cm^3
• 极化性: 37.23679 Å^3
• 极化表面积: 76.98 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: 1
• Log P: -0.73
• LOG S: -0.15
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 5