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

• ChemBase编号: 502686
• 分子式: C18H20FN5O2
• 平均质量: 357.3821032
• 单一同位素质量: 357.16010313
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)C)CN(Cc1cn(nc1)c1cc(F)ccc1)CC2
• Canonical SMILES: O=C1N[C@@H](C)C(=O)N2[C@@H]1CN(CC2)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C18H20FN5O2/c1-12-18(26)23-6-5-22(11-16(23)17(25)21-12)9-13-8-20-24(10-13)15-4-2-3-14(19)7-15/h2-4,7-8,10,12,16H,5-6,9,11H2,1H3,(H,21,25)/t12-,16+/m0/s1
• InChIKey: JCXBMTAHSIZWSD-BLLLJJGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.9219675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24428298
• LogD (pH = 7.4): 0.5626965
• Log P: 0.59394324
• 摩尔折射率: 93.9837 cm^3
• 极化性: 36.160263 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: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -1.03
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3