(2S)-1-[(2S)-3-methyl-2-[(9-oxo-9H-fluoren-4-yl)formamido]butanoyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 212064
• 分子式: C24H24N2O5
• 平均质量: 420.45776
• 单一同位素质量: 420.16852188
• SMILES: N1(C(=O)[C@@H](NC(=O)c2c3c(C(=O)c4c3cccc4)ccc2)C(C)C)[C@H](C(=O)O)CCC1
• Canonical SMILES: CC([C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)c1cccc2c1c1ccccc1C2=O)C
• InChI: InChI=1S/C24H24N2O5/c1-13(2)20(23(29)26-12-6-11-18(26)24(30)31)25-22(28)17-10-5-9-16-19(17)14-7-3-4-8-15(14)21(16)27/h3-5,7-10,13,18,20H,6,11-12H2,1-2H3,(H,25,28)(H,30,31)/t18-,20-/m0/s1
• InChIKey: JRQNBFOSWVZOLC-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[(2S)-3-methyl-2-[(9-oxo-9H-fluoren-4-yl)formamido]butanoyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-[(2S)-3-methyl-2-[(9-oxofluoren-4-yl)formamido]butanoyl]pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164267974
• PubChem CID: 11876672

理论计算性质

• Acid pKa: 3.7680452
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1182078
• LogD (pH = 7.4): -0.42548794
• Log P: 2.851284
• 摩尔折射率: 114.2474 cm^3
• 极化性: 44.849144 Å^3
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 5
• 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