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

• ChemBase编号: 181468
• 分子式: C18H21NO5
• 平均质量: 331.36304
• 单一同位素质量: 331.14197278
• SMILES: c12oc(=O)c3c(c2ccc(c1CNC(C(=O)O)C(C)C)O)CCC3
• Canonical SMILES: CC(C(C(=O)O)NCc1c(O)ccc2c1oc(=O)c1c2CCC1)C
• InChI: InChI=1S/C18H21NO5/c1-9(2)15(17(21)22)19-8-13-14(20)7-6-11-10-4-3-5-12(10)18(23)24-16(11)13/h6-7,9,15,19-20H,3-5,8H2,1-2H3,(H,21,22)
• InChIKey: IGYSUTYZXHVBIC-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]-3-methylbutanoic acid
• IUPAC传统名: 2-[({7-hydroxy-4-oxo-1H,2H,3H-cyclopenta[c]chromen-6-yl}methyl)amino]-3-methylbutanoic acid

登记号

• PubChem SID: 164237378
• PubChem CID: 5877022

理论计算性质

• Acid pKa: 1.1954197
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.14307433
• LogD (pH = 7.4): -0.6774175
• Log P: 0.17508893
• 摩尔折射率: 87.7895 cm^3
• 极化性: 34.210392 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 5
• 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