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

• ChemBase编号: 750256
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC(C)C)CN(Cc1cn(nc1)c1ccc(cc1)C)CC2
• Canonical SMILES: CC(C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cnn(c1)c1ccc(cc1)C)C
• InChI: InChI=1S/C22H29N5O2/c1-15(2)10-19-22(29)26-9-8-25(14-20(26)21(28)24-19)12-17-11-23-27(13-17)18-6-4-16(3)5-7-18/h4-7,11,13,15,19-20H,8-10,12,14H2,1-3H3,(H,24,28)/t19-,20+/m0/s1
• InChIKey: SKUILTVZNNQZJE-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-(2-methylpropyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-8-{[1-(4-methylphenyl)pyrazol-4-yl]methyl}-3-(2-methylpropyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-isobutyl-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: 11.106844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3401265
• LogD (pH = 7.4): 2.1841502
• Log P: 2.218773
• 摩尔折射率: 112.4821 cm^3
• 极化性: 43.748077 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 3.58
• LOG S: -2.49
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4