8-(2,3-dihydro-1H-inden-2-yl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 579707
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1CN(C)C(=O)C2N1CCN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C17H21N3O2/c1-18-11-16(21)20-7-6-19(10-15(20)17(18)22)14-8-12-4-2-3-5-13(12)9-14/h2-5,14-15H,6-11H2,1H3
• InChIKey: PELTVRVRQDYYDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 0.4086514
• 摩尔折射率: 83.5432 cm^3
• 极化性: 32.19082 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 17.662943
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8223121
• LogD (pH = 7.4): -0.10304169

Provided by Chembridge

• Log P: 1.85
• LOG S: -2.96
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 0