(4aS,7aR)-4-[2-(dimethylamino)acetyl]-N-ethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 533992
• 分子式: C13H24N4O4S
• 平均质量: 332.41906
• 单一同位素质量: 332.15182627
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)CN(C)C)CCN2C(=O)NCC)C1
• Canonical SMILES: CCNC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)CN(C)C
• InChI: InChI=1S/C13H24N4O4S/c1-4-14-13(19)17-6-5-16(12(18)7-15(2)3)10-8-22(20,21)9-11(10)17/h10-11H,4-9H2,1-3H3,(H,14,19)/t10-,11+/m1/s1
• InChIKey: DFQVBOPNVWVUDK-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-4-[2-(dimethylamino)acetyl]-N-ethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aS,7aR)-4-[2-(dimethylamino)acetyl]-N-ethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aS*,7aR*)-4-(N,N-dimethylglycyl)-N-ethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.948912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.286559
• LogD (pH = 7.4): -2.6117773
• Log P: -2.5905943
• 摩尔折射率: 81.2738 cm^3
• 极化性: 32.59477 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: -1.03
• LOG S: -2.05
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 3