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

• ChemBase编号: 212970
• 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)CC(C)C)Cc1ccccc1
• Canonical SMILES: CC(C[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/c1-17(2)15-21(26(35)31-14-8-13-22(31)27(36)37)29-24(33)23(16-18-9-4-3-5-10-18)32-25(34)19-11-6-7-12-20(19)30-28(32)38/h3-7,9-12,17,21-23H,8,13-16H2,1-2H3,(H,29,33)(H,30,38)(H,36,37)/t21-,22-,23-/m0/s1
• InChIKey: QPHKNVHDBDNKLQ-VABKMULXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268880
• PubChem CID: 16404777

理论计算性质

• Acid pKa: 3.8889005
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.1610394
• LogD (pH = 7.4): 0.55809563
• Log P: 3.7774353
• 摩尔折射率: 139.8278 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