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

• ChemBase编号: 548640
• 分子式: C22H30N6O2
• 平均质量: 410.5126
• 单一同位素质量: 410.24302423
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCCCN)CN(Cc1cn(nc1)c1ccc(cc1)C)CC2
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cnn(c1)c1ccc(cc1)C
• InChI: InChI=1S/C22H30N6O2/c1-16-5-7-18(8-6-16)28-14-17(12-24-28)13-26-10-11-27-20(15-26)21(29)25-19(22(27)30)4-2-3-9-23/h5-8,12,14,19-20H,2-4,9-11,13,15,23H2,1H3,(H,25,29)/t19-,20+/m0/s1
• InChIKey: DCVHWNIFBKYDLT-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-(4-aminobutyl)-8-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-(4-aminobutyl)-8-{[1-(4-methylphenyl)pyrazol-4-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-(4-aminobutyl)-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: 11.202566
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0696316
• LogD (pH = 7.4): -1.7988805
• Log P: 0.5539246
• 摩尔折射率: 116.1207 cm^3
• 极化性: 45.275345 Å^3
• 极化表面积: 96.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.83
• LOG S: -0.71
• 极化表面积: 96.49 Å^2
• 可自由旋转的化学键: 7