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

• ChemBase编号: 519127
• 分子式: C14H26N4O4S
• 平均质量: 346.44564
• 单一同位素质量: 346.16747633
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)NC(C)C)CCN([C@@H]2C1)CC(=O)N(C)C
• Canonical SMILES: CC(NC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)N(C)C)C
• InChI: InChI=1S/C14H26N4O4S/c1-10(2)15-14(20)18-6-5-17(7-13(19)16(3)4)11-8-23(21,22)9-12(11)18/h10-12H,5-9H2,1-4H3,(H,15,20)/t11-,12+/m1/s1
• InChIKey: MGGLSJPXYMJPDR-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.899068
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1829498
• LogD (pH = 7.4): -2.1741328
• Log P: -2.1740193
• 摩尔折射率: 85.6926 cm^3
• 极化性: 34.420647 Å^3
• 极化表面积: 90.03 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: -0.35
• LOG S: -2.74
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 3