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

• ChemBase编号: 213553
• 分子式: C26H27N5O7
• 平均质量: 521.52188
• 单一同位素质量: 521.19104823
• 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(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)C[C@@H](C(=O)N1CCC[C@@H]1C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C26H27N5O7/c27-21(32)14-18(24(35)30-12-6-11-19(30)25(36)37)28-22(33)20(13-15-7-2-1-3-8-15)31-23(34)16-9-4-5-10-17(16)29-26(31)38/h1-5,7-10,18-20H,6,11-14H2,(H2,27,32)(H,28,33)(H,29,38)(H,36,37)/t18-,19+,20-/m0/s1
• InChIKey: INNZRDDKBCDNKN-ZCNNSNEGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269463
• PubChem CID: 16405107

理论计算性质

• Acid pKa: 3.6190355
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.802422
• LogD (pH = 7.4): -2.2617857
• Log P: 1.0745707
• 摩尔折射率: 134.0118 cm^3
• 极化性: 50.73032 Å^3
• 极化表面积: 179.21 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