(2R)-3-methyl-2-[(2S)-2-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]butanoic acid

• ChemBase编号: 213478
• 分子式: C23H25N3O5
• 平均质量: 423.4617
• 单一同位素质量: 423.17942092
• SMILES: n1(c(=O)n(c2c(c1=O)cccc2)C)[C@H](C(=O)N[C@@H](C(=O)O)C(C)C)Cc1ccccc1
• Canonical SMILES: CC([C@H](C(=O)O)NC(=O)[C@@H](n1c(=O)c2ccccc2n(c1=O)C)Cc1ccccc1)C
• InChI: InChI=1S/C23H25N3O5/c1-14(2)19(22(29)30)24-20(27)18(13-15-9-5-4-6-10-15)26-21(28)16-11-7-8-12-17(16)25(3)23(26)31/h4-12,14,18-19H,13H2,1-3H3,(H,24,27)(H,29,30)/t18-,19+/m0/s1
• InChIKey: QHKMPTBAXJYVEG-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3-methyl-2-[(2S)-2-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]butanoic acid
• IUPAC传统名: (2R)-3-methyl-2-[(2S)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanamido]butanoic acid

登记号

• PubChem SID: 164269388
• PubChem CID: 16405070

理论计算性质

• Acid pKa: 3.574271
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9685712
• LogD (pH = 7.4): -0.46310624
• Log P: 2.8887398
• 摩尔折射率: 113.2792 cm^3
• 极化性: 43.399803 Å^3
• 极化表面积: 107.02 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