(4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-N-(propan-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 429093
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)NC(C)C)CCN([C@@H]2C1)Cc1oc(cc1)C
• Canonical SMILES: CC(NC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccc(o1)C)C
• InChI: InChI=1S/C16H25N3O4S/c1-11(2)17-16(20)19-7-6-18(8-13-5-4-12(3)23-13)14-9-24(21,22)10-15(14)19/h4-5,11,14-15H,6-10H2,1-3H3,(H,17,20)/t14-,15+/m1/s1
• InChIKey: UZTCXYIBOCLGIG-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-4-[(5-methylfuran-2-yl)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-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aS*,7aR*)-N-isopropyl-4-[(5-methyl-2-furyl)methyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.438178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3648807
• LogD (pH = 7.4): -0.30889368
• Log P: -0.30813107
• 摩尔折射率: 90.1456 cm^3
• 极化性: 35.874043 Å^3
• 极化表面积: 82.86 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: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.77
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 3