(4aS,7aR)-1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-4-(2-methoxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 780178
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(c(=O)c(c[nH]1)C)C)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C17H27N3O4S/c1-12-8-18-14(13(2)17(12)21)9-20-5-4-19(6-7-24-3)15-10-25(22,23)11-16(15)20/h8,15-16H,4-7,9-11H2,1-3H3,(H,18,21)/t15-,16+/m1/s1
• InChIKey: NYKZAENMZLQAQY-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-4-(2-methoxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-4-(2-methoxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-{[(4aS*,7aR*)-4-(2-methoxyethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-3,5-dimethylpyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 13.837607
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7386971
• LogD (pH = 7.4): -0.4953833
• Log P: -0.49120307
• 摩尔折射率: 97.456 cm^3
• 极化性: 38.533703 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.84
• LOG S: -0.17
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 5