(2S)-3-(1H-indol-3-yl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid

• ChemBase编号: 120191
• 分子式: C19H16N2O3
• 平均质量: 320.34194
• 单一同位素质量: 320.11609238
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O
• Canonical SMILES: OC(=O)[C@@H](N1Cc2c(C1=O)cccc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H16N2O3/c22-18-15-7-2-1-5-12(15)11-21(18)17(19(23)24)9-13-10-20-16-8-4-3-6-14(13)16/h1-8,10,17,20H,9,11H2,(H,23,24)/t17-/m0/s1
• InChIKey: UCIVYNVXNNEYDV-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-(1H-indol-3-yl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid
• IUPAC传统名: (2S)-3-(1H-indol-3-yl)-2-(1-oxo-3H-isoindol-2-yl)propanoic acid
• 别名: (S)-3-(1H-indol-3-yl)-2-(1-oxoisoindolin-2-yl)propanoic acid

登记号

• PubChem SID: 162214544
• PubChem CID: 1473532

理论计算性质

• Acid pKa: 3.8374794
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1582927
• LogD (pH = 7.4): -0.42046875
• Log P: 2.8243015
• 摩尔折射率: 89.7684 cm^3
• 极化性: 35.09506 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true