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

• ChemBase编号: 777592
• 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)NC(C)C)CCN([C@@H]2C1)Cc1c(C)cccc1
• Canonical SMILES: CC(NC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1C)C
• InChI: InChI=1S/C18H27N3O3S/c1-13(2)19-18(22)21-9-8-20(10-15-7-5-4-6-14(15)3)16-11-25(23,24)12-17(16)21/h4-7,13,16-17H,8-12H2,1-3H3,(H,19,22)/t16-,17+/m1/s1
• InChIKey: UNQDHIQIDVHHKO-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.008453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7264691
• LogD (pH = 7.4): 0.9419107
• Log P: 0.9454824
• 摩尔折射率: 97.6462 cm^3
• 极化性: 38.94803 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: 1.99
• LOG S: -3.56
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3