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

• ChemBase编号: 212343
• 分子式: C27H30N4O6S
• 平均质量: 538.6153
• 单一同位素质量: 538.1886057
• 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)CCSC)Cc1ccccc1
• Canonical SMILES: CSCC[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/C27H30N4O6S/c1-38-15-13-20(25(34)30-14-7-12-21(30)26(35)36)28-23(32)22(16-17-8-3-2-4-9-17)31-24(33)18-10-5-6-11-19(18)29-27(31)37/h2-6,8-11,20-22H,7,12-16H2,1H3,(H,28,32)(H,29,37)(H,35,36)/t20-,21+,22-/m0/s1
• InChIKey: ZDTDTQOXWAEZGP-BDTNDASRSA-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]-4-(methylsulfanyl)butanoyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2R)-1-[(2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]-4-(methylsulfanyl)butanoyl]pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164268253
• PubChem CID: 16404404

理论计算性质

• Acid pKa: 3.800162
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.4727138
• LogD (pH = 7.4): -0.087604865
• Log P: 3.1747534
• 摩尔折射率: 143.2429 cm^3
• 极化性: 54.345165 Å^3
• 极化表面积: 136.12 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds