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

• ChemBase编号: 520063
• 分子式: C19H24N2O5S
• 平均质量: 392.46926
• 单一同位素质量: 392.14059288
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3cc(c(cc3)C)O)CCN2C(=O)C2CCC2)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(c(c1)O)C)C1CCC1
• InChI: InChI=1S/C19H24N2O5S/c1-12-5-6-14(9-17(12)22)19(24)21-8-7-20(18(23)13-3-2-4-13)15-10-27(25,26)11-16(15)21/h5-6,9,13,15-16,22H,2-4,7-8,10-11H2,1H3/t15-,16+/m1/s1
• InChIKey: RWSJLAVIVLBKSK-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(3-hydroxy-4-methylbenzoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(3-hydroxy-4-methylbenzoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-{[(4aS*,7aR*)-4-(cyclobutylcarbonyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.196427
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.55927646
• LogD (pH = 7.4): 0.5525212
• Log P: 0.5593641
• 摩尔折射率: 99.2156 cm^3
• 极化性: 39.073887 Å^3
• 极化表面积: 94.99 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: 5
• 质子供体: 1
• Log P: 0.13
• LOG S: -2.9
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 2