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

• ChemBase编号: 847476
• 分子式: C15H26N4O4S
• 平均质量: 358.45634
• 单一同位素质量: 358.16747633
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)N3CCCC3)CCN([C@@H]2C1)C(=O)CN(C)C
• Canonical SMILES: CN(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)N1CCCC1)C
• InChI: InChI=1S/C15H26N4O4S/c1-16(2)9-14(20)18-7-8-19(15(21)17-5-3-4-6-17)13-11-24(22,23)10-12(13)18/h12-13H,3-11H2,1-2H3/t12-,13+/m1/s1
• InChIKey: SKXKKQJNDBJYKL-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.0138936
• LogD (pH = 7.4): -2.3391118
• Log P: -2.3179288
• 摩尔折射率: 88.9629 cm^3
• 极化性: 35.53693 Å^3
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.73
• LOG S: -2.5
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 2