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

• ChemBase编号: 214812
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N1[C@@H](C(=O)O)CCC1)CC(C)C
• Canonical SMILES: CC(C[C@H](n1c(=O)[nH]c2c(c1=O)cccc2)C(=O)N1CCC[C@@H]1C(=O)O)C
• InChI: InChI=1S/C19H23N3O5/c1-11(2)10-15(17(24)21-9-5-8-14(21)18(25)26)22-16(23)12-6-3-4-7-13(12)20-19(22)27/h3-4,6-7,11,14-15H,5,8-10H2,1-2H3,(H,20,27)(H,25,26)/t14-,15+/m1/s1
• InChIKey: GMKMKRIDQHOUPB-CABCVRRESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270722
• PubChem CID: 1786034

理论计算性质

• Acid pKa: 3.5031097
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.66894245
• LogD (pH = 7.4): -0.7168704
• Log P: 2.6576278
• 摩尔折射率: 97.9114 cm^3
• 极化性: 36.82212 Å^3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 5
• 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