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

• ChemBase编号: 212487
• 分子式: C23H23N3O5
• 平均质量: 421.44582
• 单一同位素质量: 421.16377085
• SMILES: n1(c(=O)n(c2c(c1=O)cccc2)C)[C@H](C(=O)N1[C@H](C(=O)O)CCC1)Cc1ccccc1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)[C@@H](n1c(=O)c2ccccc2n(c1=O)C)Cc1ccccc1
• InChI: InChI=1S/C23H23N3O5/c1-24-17-11-6-5-10-16(17)20(27)26(23(24)31)19(14-15-8-3-2-4-9-15)21(28)25-13-7-12-18(25)22(29)30/h2-6,8-11,18-19H,7,12-14H2,1H3,(H,29,30)/t18-,19-/m0/s1
• InChIKey: QGQPUUABQAENOA-OALUTQOASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268397
• PubChem CID: 16404487

理论计算性质

• Acid pKa: 3.499258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28152218
• LogD (pH = 7.4): -1.1016967
• Log P: 2.2739103
• 摩尔折射率: 111.9727 cm^3
• 极化性: 42.68223 Å^3
• 极化表面积: 98.23 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