1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-(1,1-dioxo-1λ6-thiolan-3-yl)piperidine-3-carboxamide

• ChemBase编号: 506455
• 分子式: C26H35N3O5S
• 平均质量: 501.6382
• 单一同位素质量: 501.22974224
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NC2CS(=O)(=O)CC2)CCC1)C1CCCCCCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCCCCCC1)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C26H35N3O5S/c30-24(27-19-13-15-35(33,34)17-19)18-8-7-14-28(16-18)22-12-6-11-21-23(22)26(32)29(25(21)31)20-9-4-2-1-3-5-10-20/h6,11-12,18-20H,1-5,7-10,13-17H2,(H,27,30)
• InChIKey: QAOUHFMHVQFFAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-cyclooctyl-1,3-dioxoisoindol-4-yl)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)piperidine-3-carboxamide
• 别名: 1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-(1,1-dioxidotetrahydro-3-thienyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.695015
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1393473
• LogD (pH = 7.4): 2.1393855
• Log P: 2.139386
• 摩尔折射率: 134.3541 cm^3
• 极化性: 51.674015 Å^3
• 极化表面积: 103.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.75
• LOG S: -5.5
• 极化表面积: 103.86 Å^2
• 可自由旋转的化学键: 4