(3S,9aR)-3-(cyclohexylmethyl)-8-(2-fluorobenzenesulfonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 839203
• 分子式: C20H26FN3O4S
• 平均质量: 423.5015432
• 单一同位素质量: 423.16280555
• SMILES: S(=O)(=O)(N1C[C@H]2N(C(=O)[C@@H](NC2=O)CC2CCCCC2)CC1)c1c(F)cccc1
• Canonical SMILES: O=C1N[C@@H](CC2CCCCC2)C(=O)N2[C@@H]1CN(CC2)S(=O)(=O)c1ccccc1F
• InChI: InChI=1S/C20H26FN3O4S/c21-15-8-4-5-9-18(15)29(27,28)23-10-11-24-17(13-23)19(25)22-16(20(24)26)12-14-6-2-1-3-7-14/h4-5,8-9,14,16-17H,1-3,6-7,10-13H2,(H,22,25)/t16-,17+/m0/s1
• InChIKey: FIPSDXVEHPEXJI-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-(cyclohexylmethyl)-8-(2-fluorobenzenesulfonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-(cyclohexylmethyl)-8-(2-fluorobenzenesulfonyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-(cyclohexylmethyl)-8-[(2-fluorophenyl)sulfonyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.210547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7441937
• LogD (pH = 7.4): 1.7436064
• Log P: 1.7442012
• 摩尔折射率: 104.705 cm^3
• 极化性: 41.398018 Å^3
• 极化表面积: 86.79 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: 5
• 质子供体: 1
• Log P: 3.76
• LOG S: -2.01
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 3