(2R)-1-[(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 213307
• 分子式: C28H32N4O6
• 平均质量: 520.57688
• 单一同位素质量: 520.23218476
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N1[C@@H](C(=O)O)CCC1)C(CC)C)Cc1ccccc1
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC[C@@H]1C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C28H32N4O6/c1-3-17(2)23(26(35)31-15-9-14-21(31)27(36)37)30-24(33)22(16-18-10-5-4-6-11-18)32-25(34)19-12-7-8-13-20(19)29-28(32)38/h4-8,10-13,17,21-23H,3,9,14-16H2,1-2H3,(H,29,38)(H,30,33)(H,36,37)/t17?,21-,22+,23+/m1/s1
• InChIKey: CYHMHJHPJPGOEW-KNFJIDDQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269217
• PubChem CID: 16404984

理论计算性质

• Acid pKa: 3.8889005
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.238993
• LogD (pH = 7.4): 0.63604885
• Log P: 3.855389
• 摩尔折射率: 139.7508 cm^3
• 极化性: 53.112633 Å^3
• 极化表面积: 136.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds