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

• ChemBase编号: 210376
• 分子式: C16H17N3O5
• 平均质量: 331.32328
• 单一同位素质量: 331.11682066
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1C(=O)O)CCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C16H17N3O5/c20-13(18-8-3-6-12(18)15(22)23)7-9-19-14(21)10-4-1-2-5-11(10)17-16(19)24/h1-2,4-5,12H,3,6-9H2,(H,17,24)(H,22,23)/t12-/m0/s1
• InChIKey: SLDLKTUSBDILKI-LBPRGKRZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266286
• PubChem CID: 6353151

理论计算性质

• Acid pKa: 3.2831635
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.127061
• LogD (pH = 7.4): -2.3578863
• Log P: 1.0717663
• 摩尔折射率: 84.4433 cm^3
• 极化性: 31.347372 Å^3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 4
• 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