(4aR,7aS)-1-propyl-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 765599
• 分子式: C16H22N2O5S2
• 平均质量: 386.48628
• 单一同位素质量: 386.09701381
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)CCC)c2c(cs1)OCCO2
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C16H22N2O5S2/c1-2-3-17-4-5-18(12-10-25(20,21)9-11(12)17)16(19)15-14-13(8-24-15)22-6-7-23-14/h8,11-12H,2-7,9-10H2,1H3/t11-,12+/m1/s1
• InChIKey: PTKUMSALULFADG-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-propyl-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-propyl-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.08061626
• LogD (pH = 7.4): 0.20180689
• Log P: 0.20359302
• 摩尔折射率: 93.042 cm^3
• 极化性: 37.099037 Å^3
• 极化表面积: 76.15 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: 6
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.52
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 3