(2S)-1-{3-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]propanoyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 214964
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1C(=O)O)CCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C19H21N3O5/c23-16(20-8-3-6-14(20)18(25)26)7-9-21-17(24)15-10-12-4-1-2-5-13(12)11-22(15)19(21)27/h1-2,4-5,14-15H,3,6-11H2,(H,25,26)/t14-,15-/m0/s1
• InChIKey: WYKMLHCHJWMDNM-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{3-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]propanoyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-{3-[(10aS)-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]propanoyl}pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164270874
• PubChem CID: 7097339

理论计算性质

• Acid pKa: 3.412261
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6512572
• LogD (pH = 7.4): -2.9751928
• Log P: 0.4245922
• 摩尔折射率: 94.2775 cm^3
• 极化性: 36.325714 Å^3
• 极化表面积: 98.23 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