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

• ChemBase编号: 484550
• 分子式: C18H20N4O4S
• 平均质量: 388.4408
• 单一同位素质量: 388.12052614
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(c(O)ccc3)C)CCN([C@@H]2C1)c1ncccn1
• Canonical SMILES: O=C(c1cccc(c1C)O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C18H20N4O4S/c1-12-13(4-2-5-16(12)23)17(24)21-8-9-22(18-19-6-3-7-20-18)15-11-27(25,26)10-14(15)21/h2-7,14-15,23H,8-11H2,1H3/t14-,15+/m0/s1
• InChIKey: QFJJGSACEFIBSV-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.275768
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.75261223
• LogD (pH = 7.4): 0.7487695
• Log P: 0.7545007
• 摩尔折射率: 100.053 cm^3
• 极化性: 38.32943 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: 0.54
• LOG S: -1.91
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 2