(2S)-2-[({3-hydroxy-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-4-yl}methyl)amino]propanoic acid

• ChemBase编号: 198624
• 分子式: C17H19NO5
• 平均质量: 317.33646
• 单一同位素质量: 317.12632271
• SMILES: c12oc(=O)c3c(c2ccc(c1CN[C@H](C(=O)O)C)O)CCCC3
• Canonical SMILES: OC(=O)[C@@H](NCc1c(O)ccc2c1oc(=O)c1c2CCCC1)C
• InChI: InChI=1S/C17H19NO5/c1-9(16(20)21)18-8-13-14(19)7-6-11-10-4-2-3-5-12(10)17(22)23-15(11)13/h6-7,9,18-19H,2-5,8H2,1H3,(H,20,21)/t9-/m0/s1
• InChIKey: TVNUGKCFZWXJQK-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[({3-hydroxy-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-4-yl}methyl)amino]propanoic acid
• IUPAC传统名: (2S)-2-[({3-hydroxy-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-4-yl}methyl)amino]propanoic acid

登记号

• PubChem SID: 164254534
• PubChem CID: 5413023

理论计算性质

• Acid pKa: 1.0443453
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.29984513
• LogD (pH = 7.4): -1.1207156
• Log P: -0.2676624
• 摩尔折射率: 83.3949 cm^3
• 极化性: 32.376503 Å^3
• 极化表面积: 95.86 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