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

• ChemBase编号: 349858
• 分子式: C22H25N7O2
• 平均质量: 419.4796
• 单一同位素质量: 419.20697308
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1nc[nH]c1)CN(Cc1cn(nc1)c1ccc(cc1)C)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N2[C@@H]1CN(CC2)Cc1cnn(c1)c1ccc(cc1)C
• InChI: InChI=1S/C22H25N7O2/c1-15-2-4-18(5-3-15)29-12-16(9-25-29)11-27-6-7-28-20(13-27)21(30)26-19(22(28)31)8-17-10-23-14-24-17/h2-5,9-10,12,14,19-20H,6-8,11,13H2,1H3,(H,23,24)(H,26,30)/t19-,20+/m0/s1
• InChIKey: IBYIWGIUIQIUGP-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-(1H-imidazol-4-ylmethyl)-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-(1H-imidazol-4-ylmethyl)-8-{[1-(4-methylphenyl)pyrazol-4-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S*,9aR*)-3-(1H-imidazol-4-ylmethyl)-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: 10.730383
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1286134
• LogD (pH = 7.4): 0.4473096
• Log P: 0.5323425
• 摩尔折射率: 115.8045 cm^3
• 极化性: 44.639996 Å^3
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.15
• LOG S: -1.57
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 5