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

• ChemBase编号: 426633
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Nc3c(C(C)C)cccc3)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Nc1ccccc1C(C)C
• InChI: InChI=1S/C18H27N3O3S/c1-4-20-9-10-21(17-12-25(23,24)11-16(17)20)18(22)19-15-8-6-5-7-14(15)13(2)3/h5-8,13,16-17H,4,9-12H2,1-3H3,(H,19,22)/t16-,17+/m1/s1
• InChIKey: XOQHCJALTZSJPV-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.416392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3872498
• LogD (pH = 7.4): 1.5510454
• Log P: 1.5535904
• 摩尔折射率: 99.3228 cm^3
• 极化性: 38.93737 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.59
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3