N-{3-[(4aS,7aR)-4-ethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-3-oxopropyl}methanesulfonamide

• ChemBase编号: 697829
• 分子式: C12H23N3O5S2
• 平均质量: 353.45812
• 单一同位素质量: 353.10791285
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCNS(=O)(=O)C)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCNS(=O)(=O)C
• InChI: InChI=1S/C12H23N3O5S2/c1-3-14-6-7-15(11-9-22(19,20)8-10(11)14)12(16)4-5-13-21(2,17)18/h10-11,13H,3-9H2,1-2H3/t10-,11+/m1/s1
• InChIKey: QZKUVBMKRYINLK-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(4aS,7aR)-4-ethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-3-oxopropyl}methanesulfonamide
• IUPAC传统名: N-{3-[(4aS,7aR)-4-ethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-3-oxopropyl}methanesulfonamide
• 别名: N-{3-[(4aS*,7aR*)-4-ethyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-3-oxopropyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.217927
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.150886
• LogD (pH = 7.4): -2.9751794
• Log P: -2.9723494
• 摩尔折射率: 81.1041 cm^3
• 极化性: 33.769062 Å^3
• 极化表面积: 103.86 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: 6
• 质子供体: 1
• Log P: -1.35
• LOG S: -1.93
• 极化表面积: 103.86 Å^2
• 可自由旋转的化学键: 4