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

• ChemBase编号: 783994
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)Nc3c(c(N4CCCC4)ccc3)C)CCN[C@H]2C1
• Canonical SMILES: O=C(N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)Nc1cccc(c1C)N1CCCC1
• InChI: InChI=1S/C18H26N4O3S/c1-13-14(5-4-6-16(13)21-8-2-3-9-21)20-18(23)22-10-7-19-15-11-26(24,25)12-17(15)22/h4-6,15,17,19H,2-3,7-12H2,1H3,(H,20,23)/t15-,17+/m0/s1
• InChIKey: FSTDCHPCGAQSKE-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.448883
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.18086173
• LogD (pH = 7.4): 0.57244325
• Log P: 0.5959881
• 摩尔折射率: 102.0995 cm^3
• 极化性: 39.368774 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.61
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 2