methyl (2R)-2-[(2S)-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamido]-3-phenylpropanoate

• ChemBase编号: 222093
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)N[C@@H](C(=O)OC)Cc1ccccc1)C(C)C
• Canonical SMILES: COC(=O)[C@H](NC(=O)[C@@H](N1Cc2c(C1=O)cccc2)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C23H26N2O4/c1-15(2)20(25-14-17-11-7-8-12-18(17)22(25)27)21(26)24-19(23(28)29-3)13-16-9-5-4-6-10-16/h4-12,15,19-20H,13-14H2,1-3H3,(H,24,26)/t19-,20+/m1/s1
• InChIKey: DCEXGJLXAGFTIK-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-2-[(2S)-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamido]-3-phenylpropanoate
• IUPAC传统名: methyl (2R)-2-[(2S)-3-methyl-2-(1-oxo-3H-isoindol-2-yl)butanamido]-3-phenylpropanoate

登记号

• PubChem SID: 164278003
• PubChem CID: 39377644

理论计算性质

• Acid pKa: 12.140328
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2224095
• LogD (pH = 7.4): 3.2224028
• Log P: 3.2224097
• 摩尔折射率: 109.744 cm^3
• 极化性: 42.41398 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8
• 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