2-cyclooctyl-4-(4-cyclopropanecarbonylpiperazin-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 512399
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)C2CC2)CC1)C1CCCCCCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CCCCCCC1)C1CC1
• InChI: InChI=1S/C24H31N3O3/c28-22(17-11-12-17)26-15-13-25(14-16-26)20-10-6-9-19-21(20)24(30)27(23(19)29)18-7-4-2-1-3-5-8-18/h6,9-10,17-18H,1-5,7-8,11-16H2
• InChIKey: QFAGADLBLVSYPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.56736
• LogD (pH = 7.4): 3.5673609
• Log P: 3.5673609
• 摩尔折射率: 116.5768 cm^3
• 极化性: 43.768784 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 3.22
• LOG S: -5.06
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3