(4aR,7aS)-N-[2-(furan-2-yl)phenyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 504128
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)Nc3c(c4occc4)cccc3)CCN[C@H]2C1
• Canonical SMILES: O=C(N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)Nc1ccccc1c1ccco1
• InChI: InChI=1S/C17H19N3O4S/c21-17(20-8-7-18-14-10-25(22,23)11-15(14)20)19-13-5-2-1-4-12(13)16-6-3-9-24-16/h1-6,9,14-15,18H,7-8,10-11H2,(H,19,21)/t14-,15+/m0/s1
• InChIKey: GLRCUCXZADLNEF-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.297596
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.44586864
• LogD (pH = 7.4): 0.2533822
• Log P: 0.27619737
• 摩尔折射率: 92.6158 cm^3
• 极化性: 37.626583 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.54
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 2