(2S,3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamide

• ChemBase编号: 224616
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)NCc1ccc(cc1)OC)[C@@H](CC)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H](N1Cc2c(C1=O)cccc2)[C@@H](CC)C
• InChI: InChI=1S/C22H26N2O3/c1-4-15(2)20(24-14-17-7-5-6-8-19(17)22(24)26)21(25)23-13-16-9-11-18(27-3)12-10-16/h5-12,15,20H,4,13-14H2,1-3H3,(H,23,25)/t15-,20+/m1/s1
• InChIKey: IVRHWMWKLYMEDN-QRWLVFNGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280526
• PubChem CID: 51410682

理论计算性质

• Acid pKa: 14.847028
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.384812
• LogD (pH = 7.4): 3.3848124
• Log P: 3.3848124
• 摩尔折射率: 105.4542 cm^3
• 极化性: 40.474785 Å^3
• 极化表面积: 58.64 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