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

• ChemBase编号: 829285
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)NCc3ccccc3)CCN([C@@H]2C1)Cc1occc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccco1)NCc1ccccc1
• InChI: InChI=1S/C19H23N3O4S/c23-19(20-11-15-5-2-1-3-6-15)22-9-8-21(12-16-7-4-10-26-16)17-13-27(24,25)14-18(17)22/h1-7,10,17-18H,8-9,11-14H2,(H,20,23)/t17-,18+/m1/s1
• InChIKey: HZMQUUABJSHMLL-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.453248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4016764
• LogD (pH = 7.4): 0.44284675
• Log P: 0.44339773
• 摩尔折射率: 100.4411 cm^3
• 极化性: 39.981766 Å^3
• 极化表面积: 82.86 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: 1.27
• LOG S: -3.12
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 4