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

• ChemBase编号: 391299
• 分子式: C21H25N3O3S
• 平均质量: 399.5065
• 单一同位素质量: 399.16166268
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Nc3ccc(cc3)C)CCN([C@@H]2C1)Cc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)NC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C21H25N3O3S/c1-16-7-9-18(10-8-16)22-21(25)24-12-11-23(13-17-5-3-2-4-6-17)19-14-28(26,27)15-20(19)24/h2-10,19-20H,11-15H2,1H3,(H,22,25)/t19-,20+/m1/s1
• InChIKey: BYNDCRMNCGOGCI-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.74345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.053089
• LogD (pH = 7.4): 2.1876516
• Log P: 2.1896677
• 摩尔折射率: 110.0372 cm^3
• 极化性: 42.99391 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -4.01
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3