8-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 858934
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)Cc1c(c2c(ccc(c2)C)C)n[nH]c1
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]cc1CN1CCN2C(C1)C(=O)N(CC2=O)C)C
• InChI: InChI=1S/C20H25N5O2/c1-13-4-5-14(2)16(8-13)19-15(9-21-22-19)10-24-6-7-25-17(11-24)20(27)23(3)12-18(25)26/h4-5,8-9,17H,6-7,10-12H2,1-3H3,(H,21,22)
• InChIKey: VPMGBXZHIOLQFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.486334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16859302
• LogD (pH = 7.4): 1.2254833
• Log P: 1.3844371
• 摩尔折射率: 104.3424 cm^3
• 极化性: 40.666206 Å^3

Provided by Chembridge

• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.92