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

• ChemBase编号: 570511
• 分子式: C15H27N3O5S
• 平均质量: 361.45698
• 单一同位素质量: 361.16714198
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)CN(C)C)CCN2C(=O)COC(C)C)C1
• Canonical SMILES: CN(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)COC(C)C)C
• InChI: InChI=1S/C15H27N3O5S/c1-11(2)23-8-15(20)18-6-5-17(14(19)7-16(3)4)12-9-24(21,22)10-13(12)18/h11-13H,5-10H2,1-4H3/t12-,13+/m1/s1
• InChIKey: NGURVYBCGOGVIP-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.741177
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.934236
• LogD (pH = 7.4): -2.2594543
• Log P: -2.2382715
• 摩尔折射率: 88.5726 cm^3
• 极化性: 35.827614 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.91
• LOG S: -2.37
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 5