(4aS,7aR)-1-(2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetyl)-4-ethyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 568333
• 分子式: C17H24N6O3S
• 平均质量: 392.47586
• 单一同位素质量: 392.16305966
• SMILES: c12n(nc(n1)CC(=O)N1[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC1)CC)c(cc(n2)C)C
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1nn2c(n1)nc(cc2C)C
• InChI: InChI=1S/C17H24N6O3S/c1-4-21-5-6-22(14-10-27(25,26)9-13(14)21)16(24)8-15-19-17-18-11(2)7-12(3)23(17)20-15/h7,13-14H,4-6,8-10H2,1-3H3/t13-,14+/m1/s1
• InChIKey: WUZHTTIQQDKISI-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetyl)-4-ethyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetyl)-4-ethyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-{2-[(4aS*,7aR*)-4-ethyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethyl}-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.35965684
• LogD (pH = 7.4): -0.22029378
• Log P: -0.21819347
• 摩尔折射率: 111.6711 cm^3
• 极化性: 39.004414 Å^3
• 极化表面积: 100.77 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: 7
• 质子供体: 0
• Log P: -0.08
• LOG S: -3.3
• 极化表面积: 100.77 Å^2
• 可自由旋转的化学键: 3