methyl 2-[(2S)-4-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamido]acetate

• ChemBase编号: 222125
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)NCC(=O)OC)CC(C)C
• Canonical SMILES: COC(=O)CNC(=O)[C@@H](N1Cc2c(C1=O)cccc2)CC(C)C
• InChI: InChI=1S/C17H22N2O4/c1-11(2)8-14(16(21)18-9-15(20)23-3)19-10-12-6-4-5-7-13(12)17(19)22/h4-7,11,14H,8-10H2,1-3H3,(H,18,21)/t14-/m0/s1
• InChIKey: RNTGUHMITCHHFW-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(2S)-4-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamido]acetate
• IUPAC传统名: methyl 2-[(2S)-4-methyl-2-(1-oxo-3H-isoindol-2-yl)pentanamido]acetate

登记号

• PubChem SID: 164278035
• PubChem CID: 39377678

理论计算性质

• Acid pKa: 12.2782135
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3639339
• LogD (pH = 7.4): 1.3639289
• Log P: 1.363934
• 摩尔折射率: 85.3091 cm^3
• 极化性: 32.852108 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7
• 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