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

• ChemBase编号: 344737
• 分子式: C16H21N3O6S
• 平均质量: 383.41944
• 单一同位素质量: 383.11510641
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C(=O)c3occc3)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)C(=O)c1ccco1)C
• InChI: InChI=1S/C16H21N3O6S/c1-17(2)8-14(20)18-5-6-19(12-10-26(23,24)9-11(12)18)16(22)15(21)13-4-3-7-25-13/h3-4,7,11-12H,5-6,8-10H2,1-2H3/t11-,12+/m1/s1
• InChIKey: HPGPBMBAGZPLPG-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3167953
• LogD (pH = 7.4): -2.0677629
• Log P: -2.063453
• 摩尔折射率: 90.9547 cm^3
• 极化性: 36.20264 Å^3
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -2.2
• LOG S: -1.43
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 4