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

• ChemBase编号: 579018
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)NCC)CCN([C@@H]2C1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCNC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccc(cc1)OCC
• InChI: InChI=1S/C18H27N3O4S/c1-3-19-18(22)21-10-9-20(16-12-26(23,24)13-17(16)21)11-14-5-7-15(8-6-14)25-4-2/h5-8,16-17H,3-4,9-13H2,1-2H3,(H,19,22)/t16-,17+/m1/s1
• InChIKey: HJRGXODFOBCRLN-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8568535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14667298
• LogD (pH = 7.4): 0.21369755
• Log P: 0.21462262
• 摩尔折射率: 99.398 cm^3
• 极化性: 39.721466 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.37
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5