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

• ChemBase编号: 366048
• 分子式: C17H25N3O5S
• 平均质量: 383.4625
• 单一同位素质量: 383.15149192
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)CC(C)C)CCN2C(=O)NCc2occc2)C1
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C17H25N3O5S/c1-12(2)8-16(21)19-5-6-20(15-11-26(23,24)10-14(15)19)17(22)18-9-13-4-3-7-25-13/h3-4,7,12,14-15H,5-6,8-11H2,1-2H3,(H,18,22)/t14-,15+/m1/s1
• InChIKey: BNEJVQPLPBJXML-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.324656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.62205786
• LogD (pH = 7.4): -0.6220575
• Log P: -0.62205744
• 摩尔折射率: 93.8762 cm^3
• 极化性: 37.531654 Å^3
• 极化表面积: 99.93 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: 0.48
• LOG S: -2.41
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 4