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

• ChemBase编号: 838416
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC1CCCCC1)CN(Cc1c(F)cccc1)CC2
• Canonical SMILES: O=C1N[C@@H](CC2CCCCC2)C(=O)N2[C@@H]1CN(CC2)Cc1ccccc1F
• InChI: InChI=1S/C21H28FN3O2/c22-17-9-5-4-8-16(17)13-24-10-11-25-19(14-24)20(26)23-18(21(25)27)12-15-6-2-1-3-7-15/h4-5,8-9,15,18-19H,1-3,6-7,10-14H2,(H,23,26)/t18-,19+/m0/s1
• InChIKey: OANSSQQNMPFGGE-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.79403
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8531255
• LogD (pH = 7.4): 2.6054318
• Log P: 2.632215
• 摩尔折射率: 101.2964 cm^3
• 极化性: 39.37818 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 4.37
• LOG S: -1.6
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4