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

• ChemBase编号: 316771
• 分子式: C15H18ClFN2O4S
• 平均质量: 376.8308232
• 单一同位素质量: 376.06598397
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(cc(cc3)F)Cl)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cc1Cl)F
• InChI: InChI=1S/C15H18ClFN2O4S/c16-12-7-10(17)1-2-11(12)15(21)19-4-3-18(5-6-20)13-8-24(22,23)9-14(13)19/h1-2,7,13-14,20H,3-6,8-9H2/t13-,14+/m1/s1
• InChIKey: WHMBMIYRMNGGGJ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-chloro-4-fluorobenzoyl)-4-(2-hydroxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-chloro-4-fluorobenzoyl)-4-(2-hydroxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-(2-chloro-4-fluorobenzoyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.094603494
• LogD (pH = 7.4): -0.045766186
• Log P: -0.045106634
• 摩尔折射率: 87.2356 cm^3
• 极化性: 34.525444 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.53
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3