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

• ChemBase编号: 433628
• 分子式: C19H29N3O4S
• 平均质量: 395.51626
• 单一同位素质量: 395.18787742
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2CC(=O)NCc1c(C)cccc1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CC(=O)NCc1ccccc1C
• InChI: InChI=1S/C19H29N3O4S/c1-15-5-3-4-6-16(15)11-20-19(23)12-22-8-7-21(9-10-26-2)17-13-27(24,25)14-18(17)22/h3-6,17-18H,7-14H2,1-2H3,(H,20,23)/t17-,18+/m1/s1
• InChIKey: MFDRSXIYDJLDNF-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,7aR)-4-(2-methoxyethyl)-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-methoxyethyl)-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-methoxyethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-(2-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.0485525
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4144105
• LogD (pH = 7.4): -0.10302965
• Log P: -0.09718425
• 摩尔折射率: 104.4812 cm^3
• 极化性: 41.87961 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.43
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7