(4aS,7aR)-1-(2-hydroxybenzoyl)-4-(pyrimidin-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 689223
• 分子式: C17H18N4O4S
• 平均质量: 374.41422
• 单一同位素质量: 374.10487608
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(O)cccc3)CCN([C@@H]2C1)c1ncccn1
• Canonical SMILES: Oc1ccccc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C17H18N4O4S/c22-15-5-2-1-4-12(15)16(23)20-8-9-21(17-18-6-3-7-19-17)14-11-26(24,25)10-13(14)20/h1-7,13-14,22H,8-11H2/t13-,14+/m0/s1
• InChIKey: ZADXZRVRJNKMGC-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-hydroxybenzoyl)-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-hydroxybenzoyl)-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-{[(4aS*,7aR*)-6,6-dioxido-4-pyrimidin-2-ylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 8.169269
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8883409
• LogD (pH = 7.4): 0.8233596
• Log P: 0.8910793
• 摩尔折射率: 95.0118 cm^3
• 极化性: 36.57434 Å^3
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.73
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 2