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

• ChemBase编号: 695435
• 分子式: C18H20FN5O2
• 平均质量: 357.3821032
• 单一同位素质量: 357.16010313
• SMILES: [C@H]12N(C(=O)CN(C1=O)C)CCN(C2)Cc1cn(nc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN1CCN2[C@H](C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C18H20FN5O2/c1-21-12-17(25)23-7-6-22(11-16(23)18(21)26)9-13-8-20-24(10-13)15-4-2-14(19)3-5-15/h2-5,8,10,16H,6-7,9,11-12H2,1H3/t16-/m1/s1
• InChIKey: SGUOBHPEPZFPRA-MRXNPFEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.661695
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.69676954
• LogD (pH = 7.4): 0.20796522
• Log P: 0.24885508
• 摩尔折射率: 94.3865 cm^3
• 极化性: 36.157867 Å^3
• 极化表面积: 61.68 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: 0
• Log P: 2.2
• LOG S: 0.02
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3