2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]acetamide

• ChemBase编号: 836124
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: C1(=O)NC(CC(=O)N[C@@H]2CC[C@H](CC2)O)c2c1cccc2
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C16H20N2O3/c19-11-7-5-10(6-8-11)17-15(20)9-14-12-3-1-2-4-13(12)16(21)18-14/h1-4,10-11,14,19H,5-9H2,(H,17,20)(H,18,21)/t10-,11-,14?
• InChIKey: WWHAQUAKLCONPB-DNRFBHIXSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]acetamide
• IUPAC传统名: 2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]acetamide
• 别名: N-(trans-4-hydroxycyclohexyl)-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.182773
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.40283793
• LogD (pH = 7.4): 0.402838
• Log P: 0.40283805
• 摩尔折射率: 78.4445 cm^3
• 极化性: 30.121197 Å^3
• 极化表面积: 78.43 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: 3
• Log P: -0.58
• LOG S: -2.12
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3