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

• ChemBase编号: 624519
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)Cc1cc(c2occc2)ccc1
• Canonical SMILES: O=C1CN(C)C(=O)C2N1CCN(C2)Cc1cccc(c1)c1ccco1
• InChI: InChI=1S/C19H21N3O3/c1-20-13-18(23)22-8-7-21(12-16(22)19(20)24)11-14-4-2-5-15(10-14)17-6-3-9-25-17/h2-6,9-10,16H,7-8,11-13H2,1H3
• InChIKey: KUKQVRPKFRQGGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.661762
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8042553
• LogD (pH = 7.4): 0.57541275
• Log P: 0.7278066
• 摩尔折射率: 93.3355 cm^3
• 极化性: 37.197475 Å^3
• 极化表面积: 57.0 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: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 3