(2S)-N-(2,2-dimethyloxan-4-yl)-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide

• ChemBase编号: 225446
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)NC1CC(OCC1)(C)C)C(C)C
• Canonical SMILES: CC([C@H](N1Cc2c(C1=O)cccc2)C(=O)NC1CCOC(C1)(C)C)C
• InChI: InChI=1S/C20H28N2O3/c1-13(2)17(18(23)21-15-9-10-25-20(3,4)11-15)22-12-14-7-5-6-8-16(14)19(22)24/h5-8,13,15,17H,9-12H2,1-4H3,(H,21,23)/t15?,17-/m0/s1
• InChIKey: OFEQZLLPFATPLS-LWKPJOBUSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(2,2-dimethyloxan-4-yl)-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide
• IUPAC传统名: (2S)-N-(2,2-dimethyloxan-4-yl)-3-methyl-2-(1-oxo-3H-isoindol-2-yl)butanamide

登记号

• PubChem SID: 164281356
• PubChem CID: 56763647

理论计算性质

• Acid pKa: 14.956613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0317793
• LogD (pH = 7.4): 2.0317795
• Log P: 2.0317795
• 摩尔折射率: 97.3099 cm^3
• 极化性: 37.542618 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds