8-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 621548
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: n1(nc(cc1C)C)c1c(CN2CC3N(C(=O)CNC3=O)CC2)cc(cc1)F
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)Cc1cc(F)ccc1n1nc(cc1C)C
• InChI: InChI=1S/C19H22FN5O2/c1-12-7-13(2)25(22-12)16-4-3-15(20)8-14(16)10-23-5-6-24-17(11-23)19(27)21-9-18(24)26/h3-4,7-8,17H,5-6,9-11H2,1-2H3,(H,21,27)
• InChIKey: NJMKMXJKQKLVBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-{[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.477409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6766058
• LogD (pH = 7.4): 0.3052383
• Log P: 0.3561105
• 摩尔折射率: 99.231 cm^3
• 极化性: 37.8384 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.61
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3