2-[({7-hydroxy-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-6-yl}methyl)amino]-4-methylpentanoic acid

• ChemBase编号: 183276
• 分子式: C19H23NO5
• 平均质量: 345.38962
• 单一同位素质量: 345.15762284
• SMILES: c12oc(=O)c3c(c2ccc(c1CNC(C(=O)O)CC(C)C)O)CCC3
• Canonical SMILES: CC(CC(C(=O)O)NCc1c(O)ccc2c1oc(=O)c1c2CCC1)C
• InChI: InChI=1S/C19H23NO5/c1-10(2)8-15(18(22)23)20-9-14-16(21)7-6-12-11-4-3-5-13(11)19(24)25-17(12)14/h6-7,10,15,20-21H,3-5,8-9H2,1-2H3,(H,22,23)
• InChIKey: FKCINNAUPBOGSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({7-hydroxy-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-6-yl}methyl)amino]-4-methylpentanoic acid
• IUPAC传统名: 2-[({7-hydroxy-4-oxo-1H,2H,3H-cyclopenta[c]chromen-6-yl}methyl)amino]-4-methylpentanoic acid

登记号

• PubChem SID: 164239186
• PubChem CID: 5827776

理论计算性质

• Acid pKa: 1.2723724
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5097058
• LogD (pH = 7.4): -0.31083953
• Log P: 0.5416159
• 摩尔折射率: 92.4675 cm^3
• 极化性: 36.04542 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds