2-[(4aS,7aR)-4-(2-hydroxyethyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide

• ChemBase编号: 421256
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2CC(=O)NCc1c(C)cccc1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CC(=O)NCc1ccccc1C
• InChI: InChI=1S/C18H27N3O4S/c1-14-4-2-3-5-15(14)10-19-18(23)11-21-7-6-20(8-9-22)16-12-26(24,25)13-17(16)21/h2-5,16-17,22H,6-13H2,1H3,(H,19,23)/t16-,17+/m1/s1
• InChIKey: UJHWLINTSAUMOB-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,7aR)-4-(2-hydroxyethyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
• IUPAC传统名: 2-[(4aS,7aR)-4-(2-hydroxyethyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
• 别名: 2-[(4aS*,7aR*)-4-(2-hydroxyethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-(2-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.999412
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0121349
• LogD (pH = 7.4): -0.74504244
• Log P: -0.7403107
• 摩尔折射率: 99.73 cm^3
• 极化性: 39.972507 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.32
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6