(2S)-1-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 205352
• 分子式: C18H19NO6
• 平均质量: 345.34656
• 单一同位素质量: 345.12123733
• SMILES: c1(c(c2c(oc1=O)cc(cc2O)C)C)CC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)C
• InChI: InChI=1S/C18H19NO6/c1-9-6-13(20)16-10(2)11(18(24)25-14(16)7-9)8-15(21)19-5-3-4-12(19)17(22)23/h6-7,12,20H,3-5,8H2,1-2H3,(H,22,23)/t12-/m0/s1
• InChIKey: MMKHNHXFSFVBPY-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164261262
• PubChem CID: 6352050

理论计算性质

• Acid pKa: 3.2092662
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7229057
• LogD (pH = 7.4): -2.0833778
• Log P: 1.5486343
• 摩尔折射率: 88.4627 cm^3
• 极化性: 33.885765 Å^3
• 极化表面积: 104.14 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

• 分类: Derivatives & analogs of Natural Compounds