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

• ChemBase编号: 794389
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)C)C)CN(Cc1cn(nc1)c1ccc(cc1)C)CC2
• Canonical SMILES: Cc1ccc(cc1)n1ncc(c1)CN1CCN2[C@H](C1)C(=O)N([C@H](C2=O)C)C
• InChI: InChI=1S/C20H25N5O2/c1-14-4-6-17(7-5-14)25-12-16(10-21-25)11-23-8-9-24-18(13-23)20(27)22(3)15(2)19(24)26/h4-7,10,12,15,18H,8-9,11,13H2,1-3H3/t15-,18+/m0/s1
• InChIKey: PPZQBSIKWFGGOZ-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-2,3-dimethyl-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)-2,3-dimethyl-8-{[1-(4-methylphenyl)pyrazol-4-yl]methyl}-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-2,3-dimethyl-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: 17.64187
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.25356507
• LogD (pH = 7.4): 1.148539
• Log P: 1.1883388
• 摩尔折射率: 103.7052 cm^3
• 极化性: 40.065903 Å^3
• 极化表面积: 61.68 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: 0
• Log P: 2.72
• LOG S: -0.74
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3