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

• ChemBase编号: 213445
• 分子式: C25H21N3O6
• 平均质量: 459.45074
• 单一同位素质量: 459.14303541
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@@H](C(=O)O)c1ccc(cc1)O)Cc1ccccc1
• Canonical SMILES: Oc1ccc(cc1)[C@H](C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C25H21N3O6/c29-17-12-10-16(11-13-17)21(24(32)33)27-22(30)20(14-15-6-2-1-3-7-15)28-23(31)18-8-4-5-9-19(18)26-25(28)34/h1-13,20-21,29H,14H2,(H,26,34)(H,27,30)(H,32,33)/t20-,21+/m0/s1
• InChIKey: QSBFLXGGQNUKMX-LEWJYISDSA-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)-3-phenylpropanamido]-2-(4-hydroxyphenyl)acetic acid
• IUPAC传统名: (R)-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido](4-hydroxyphenyl)acetic acid

登记号

• PubChem SID: 164269355
• PubChem CID: 16405049

理论计算性质

• Acid pKa: 3.2776856
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.647224
• LogD (pH = 7.4): 0.41698644
• Log P: 3.8512783
• 摩尔折射率: 123.0126 cm^3
• 极化性: 46.240204 Å^3
• 极化表面积: 136.04 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