(2R)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-4-methylpentanamido]-3-methylbutanoic acid

• ChemBase编号: 215155
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@@H](C(=O)O)C(C)C)CC(C)C
• Canonical SMILES: CC(C[C@H](n1c(=O)[nH]c2c(c1=O)cccc2)C(=O)N[C@@H](C(=O)O)C(C)C)C
• InChI: InChI=1S/C19H25N3O5/c1-10(2)9-14(16(23)21-15(11(3)4)18(25)26)22-17(24)12-7-5-6-8-13(12)20-19(22)27/h5-8,10-11,14-15H,9H2,1-4H3,(H,20,27)(H,21,23)(H,25,26)/t14-,15+/m0/s1
• InChIKey: KEKPFPCVMVLOLS-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-4-methylpentanamido]-3-methylbutanoic acid
• IUPAC传统名: (2R)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanamido]-3-methylbutanoic acid

登记号

• PubChem SID: 164271065
• PubChem CID: 7068627

理论计算性质

• Acid pKa: 3.5896304
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3670976
• LogD (pH = 7.4): -0.07421654
• Log P: 3.2724576
• 摩尔折射率: 99.2179 cm^3
• 极化性: 37.534237 Å^3
• 极化表面积: 115.81 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