(4aS,7aR)-N-ethyl-4-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 523610
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)NCC)CCN([C@@H]2C1)Cc1oc(cc1)C
• Canonical SMILES: CCNC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccc(o1)C
• InChI: InChI=1S/C15H23N3O4S/c1-3-16-15(19)18-7-6-17(8-12-5-4-11(2)22-12)13-9-23(20,21)10-14(13)18/h4-5,13-14H,3,6-10H2,1-2H3,(H,16,19)/t13-,14+/m1/s1
• InChIKey: SEBSUXGYCVVSGG-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-N-ethyl-4-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aS,7aR)-N-ethyl-4-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aS*,7aR*)-N-ethyl-4-[(5-methyl-2-furyl)methyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.472323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7814557
• LogD (pH = 7.4): -0.7254687
• Log P: -0.7247061
• 摩尔折射率: 85.7268 cm^3
• 极化性: 34.044655 Å^3
• 极化表面积: 82.86 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: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.37
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 3