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

• ChemBase编号: 373238
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C12N(C(=O)CNC1=O)CCN(C2)C(=O)CCCN1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)CCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H24N4O3/c24-17(6-3-7-21-11-14-4-1-2-5-15(14)12-21)22-8-9-23-16(13-22)19(26)20-10-18(23)25/h1-2,4-5,16H,3,6-13H2,(H,20,26)
• InChIKey: YDLNQOTUFWBZGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.205733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2821105
• LogD (pH = 7.4): -1.5172836
• Log P: -0.80804735
• 摩尔折射率: 96.6209 cm^3
• 极化性: 37.252895 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.26
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4