2-cyclooctyl-4-[4-(pyrazine-2-carbonyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 739662
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)c2nccnc2)CC1)C1CCCCCCC1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1C1CCCCCCC1)N1CCN(CC1)C(=O)c1cnccn1
• InChI: InChI=1S/C25H29N5O3/c31-23-19-9-6-10-21(22(19)25(33)30(23)18-7-4-2-1-3-5-8-18)28-13-15-29(16-14-28)24(32)20-17-26-11-12-27-20/h6,9-12,17-18H,1-5,7-8,13-16H2
• InChIKey: ASTAFGIOVLAMMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclooctyl-4-[4-(pyrazine-2-carbonyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-cyclooctyl-4-[4-(pyrazine-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-cyclooctyl-4-[4-(2-pyrazinylcarbonyl)-1-piperazinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5922434
• LogD (pH = 7.4): 2.5922446
• Log P: 2.5922446
• 摩尔折射率: 125.1623 cm^3
• 极化性: 46.584835 Å^3
• 极化表面积: 86.71 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: 2.61
• LOG S: -5.03
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3