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

• ChemBase编号: 228143
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)NCc1cc(c(cc1)OC)OC)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@H](N1Cc2c(C1=O)cccc2)C(=O)NCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C23H28N2O4/c1-5-15(2)21(25-14-17-8-6-7-9-18(17)23(25)27)22(26)24-13-16-10-11-19(28-3)20(12-16)29-4/h6-12,15,21H,5,13-14H2,1-4H3,(H,24,26)/t15-,21+/m1/s1
• InChIKey: NCNBHYPVQQHXRH-VFNWGFHPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164284053
• PubChem CID: 52107806

理论计算性质

• Acid pKa: 14.763878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.227141
• LogD (pH = 7.4): 3.227141
• Log P: 3.227141
• 摩尔折射率: 111.9174 cm^3
• 极化性: 42.997658 Å^3
• 极化表面积: 67.87 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