(2S)-4-hydroxy-1-[2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 219413
• 分子式: C15H15N3O5
• 平均质量: 317.2967
• 单一同位素质量: 317.1011706
• SMILES: N1(C(=O)Cc2n[nH]c(=O)c3c2cccc3)[C@H](C(=O)O)CC(C1)O
• Canonical SMILES: OC1CN([C@@H](C1)C(=O)O)C(=O)Cc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C15H15N3O5/c19-8-5-12(15(22)23)18(7-8)13(20)6-11-9-3-1-2-4-10(9)14(21)17-16-11/h1-4,8,12,19H,5-7H2,(H,17,21)(H,22,23)/t8?,12-/m0/s1
• InChIKey: GNIQROQYKATZJE-MYIOLCAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-hydroxy-1-[2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-4-hydroxy-1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164275323
• PubChem CID: 16409316

理论计算性质

• Acid pKa: 3.274485
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.8913317
• LogD (pH = 7.4): -4.11576
• Log P: -0.6842885
• 摩尔折射率: 78.6448 cm^3
• 极化性: 29.654451 Å^3
• 极化表面积: 119.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds