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

• ChemBase编号: 768628
• 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)CCc1ccccc1
• Canonical SMILES: CC(NC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCc1ccccc1)C
• InChI: InChI=1S/C18H27N3O3S/c1-14(2)19-18(22)21-11-10-20(9-8-15-6-4-3-5-7-15)16-12-25(23,24)13-17(16)21/h3-7,14,16-17H,8-13H2,1-2H3,(H,19,22)/t16-,17+/m1/s1
• InChIKey: AVXKCQKMIVOQLT-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.94267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4733264
• LogD (pH = 7.4): 0.7165442
• Log P: 0.72072214
• 摩尔折射率: 97.36 cm^3
• 极化性: 38.95079 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.46
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4