(4aS,7aR)-1-(cyclopropanesulfonyl)-4-[2-(dimethylamino)acetyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 664573
• 分子式: C13H23N3O5S2
• 平均质量: 365.46882
• 单一同位素质量: 365.10791285
• SMILES: S(=O)(=O)(N1[C@@H]2[C@H](N(C(=O)CN(C)C)CC1)CS(=O)(=O)C2)C1CC1
• Canonical SMILES: CN(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)S(=O)(=O)C1CC1)C
• InChI: InChI=1S/C13H23N3O5S2/c1-14(2)7-13(17)15-5-6-16(23(20,21)10-3-4-10)12-9-22(18,19)8-11(12)15/h10-12H,3-9H2,1-2H3/t11-,12+/m1/s1
• InChIKey: CCZWEDQERSIUSG-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(cyclopropanesulfonyl)-4-[2-(dimethylamino)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(cyclopropanesulfonyl)-4-[2-(dimethylamino)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-(cyclopropylsulfonyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.2685153
• LogD (pH = 7.4): -2.593734
• Log P: -2.572551
• 摩尔折射率: 84.0116 cm^3
• 极化性: 34.885025 Å^3
• 极化表面积: 95.07 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: 6
• 质子供体: 0
• Log P: -1.17
• LOG S: -2.17
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 3