(4aS,7aR)-N-(4-chloro-2-methylphenyl)-4-methyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 549594
• 分子式: C15H20ClN3O3S
• 平均质量: 357.8556
• 单一同位素质量: 357.0913902
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Nc3c(cc(cc3)Cl)C)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Nc1ccc(cc1C)Cl
• InChI: InChI=1S/C15H20ClN3O3S/c1-10-7-11(16)3-4-12(10)17-15(20)19-6-5-18(2)13-8-23(21,22)9-14(13)19/h3-4,7,13-14H,5-6,8-9H2,1-2H3,(H,17,20)/t13-,14+/m1/s1
• InChIKey: RPPPSIYWKQEAFK-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-N-(4-chloro-2-methylphenyl)-4-methyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aS,7aR)-N-(4-chloro-2-methylphenyl)-4-methyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aS*,7aR*)-N-(4-chloro-2-methylphenyl)-4-methylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 13.519057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9653889
• LogD (pH = 7.4): 1.0677645
• Log P: 1.0692394
• 摩尔折射率: 90.2294 cm^3
• 极化性: 35.341087 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.11
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1