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

• ChemBase编号: 720305
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)C)CN(Cc1cn(nc1)c1ccc(cc1)C)CC2
• Canonical SMILES: O=C1N[C@H](C)C(=O)N2[C@@H]1CN(CC2)Cc1cnn(c1)c1ccc(cc1)C
• InChI: InChI=1S/C19H23N5O2/c1-13-3-5-16(6-4-13)24-11-15(9-20-24)10-22-7-8-23-17(12-22)18(25)21-14(2)19(23)26/h3-6,9,11,14,17H,7-8,10,12H2,1-2H3,(H,21,25)/t14-,17-/m1/s1
• InChIKey: OWFJGEDSTNMHPU-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-3-methyl-8-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,9aR)-3-methyl-8-{[1-(4-methylphenyl)pyrazol-4-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-3-methyl-8-{[1-(4-methylphenyl)-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: 10.978317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.086015634
• LogD (pH = 7.4): 0.9300101
• Log P: 0.96466273
• 摩尔折射率: 98.8085 cm^3
• 极化性: 38.225574 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: 2.13
• LOG S: -1.17
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3