(3S,9aR)-3-ethyl-8-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 320008
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC)CN(Cc1cn(nc1)c1ccc(cc1)F)CC2
• Canonical SMILES: CC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C19H22FN5O2/c1-2-16-19(27)24-8-7-23(12-17(24)18(26)22-16)10-13-9-21-25(11-13)15-5-3-14(20)4-6-15/h3-6,9,11,16-17H,2,7-8,10,12H2,1H3,(H,22,26)/t16-,17+/m0/s1
• InChIKey: CPMLFSSLALXXBO-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.958934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2691212
• LogD (pH = 7.4): 1.0844834
• Log P: 1.1164657
• 摩尔折射率: 98.5077 cm^3
• 极化性: 37.99141 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -1.27
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3