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

• ChemBase编号: 783885
• 分子式: C15H28N4O4S
• 平均质量: 360.47222
• 单一同位素质量: 360.1831264
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)NC(C)(C)C)CCN([C@@H]2C1)CC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)NC(C)(C)C
• InChI: InChI=1S/C15H28N4O4S/c1-15(2,3)16-14(21)19-7-6-18(8-13(20)17(4)5)11-9-24(22,23)10-12(11)19/h11-12H,6-10H2,1-5H3,(H,16,21)/t11-,12+/m1/s1
• InChIKey: YFXQJKGBYZSPDW-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.854909
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9023732
• LogD (pH = 7.4): -1.8935562
• Log P: -1.8934426
• 摩尔折射率: 90.3308 cm^3
• 极化性: 36.24827 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: 0.0
• LOG S: -3.14
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 3