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

• ChemBase编号: 369469
• 分子式: C14H17ClN2O4S
• 平均质量: 344.81378
• 单一同位素质量: 344.05975571
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(c(cc3)O)Cl)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C14H17ClN2O4S/c1-16-4-5-17(12-8-22(20,21)7-11(12)16)14(19)9-2-3-13(18)10(15)6-9/h2-3,6,11-12,18H,4-5,7-8H2,1H3/t11-,12+/m1/s1
• InChIKey: PDJFZGSQUZBVHG-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 1
• 质子受体: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -2.53
• 极化表面积: 77.92 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 6.9536247
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10360845
• LogD (pH = 7.4): -0.37501535
• Log P: 0.19872811
• 摩尔折射率: 82.7078 cm^3
• 极化性: 32.910904 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 1