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

• ChemBase编号: 210688
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCCC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1C(=O)O)CCCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C17H19N3O5/c21-14(19-9-3-7-13(19)16(23)24)8-4-10-20-15(22)11-5-1-2-6-12(11)18-17(20)25/h1-2,5-6,13H,3-4,7-10H2,(H,18,25)(H,23,24)/t13-/m0/s1
• InChIKey: PNWBTCOUORQGDH-ZDUSSCGKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266598
• PubChem CID: 6359726

理论计算性质

• Acid pKa: 3.4480171
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.68119496
• LogD (pH = 7.4): -2.0298889
• Log P: 1.3604275
• 摩尔折射率: 89.1983 cm^3
• 极化性: 33.17039 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