2-[(4aS,7aR)-4-(cyclopropylmethyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-2-oxo-N-phenylacetamide

• ChemBase编号: 750030
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C(=O)Nc3ccccc3)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)Nc1ccccc1
• InChI: InChI=1S/C18H23N3O4S/c22-17(19-14-4-2-1-3-5-14)18(23)21-9-8-20(10-13-6-7-13)15-11-26(24,25)12-16(15)21/h1-5,13,15-16H,6-12H2,(H,19,22)/t15-,16+/m1/s1
• InChIKey: KSPYXXQJZYULDK-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.261568
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.04471301
• LogD (pH = 7.4): 0.21580759
• Log P: 0.21854764
• 摩尔折射率: 97.2658 cm^3
• 极化性: 38.39855 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.54
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 4