(2S)-1-[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 181109
• 分子式: C16H17NO5
• 平均质量: 303.30988
• 单一同位素质量: 303.11067265
• SMILES: c1(c2c(c(cc(=O)o2)C)ccc1O)CN1[C@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1Cc1c(O)ccc2c1oc(=O)cc2C
• InChI: InChI=1S/C16H17NO5/c1-9-7-14(19)22-15-10(9)4-5-13(18)11(15)8-17-6-2-3-12(17)16(20)21/h4-5,7,12,18H,2-3,6,8H2,1H3,(H,20,21)/t12-/m0/s1
• InChIKey: LGJPYVYHVUZGPT-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164237019
• PubChem CID: 6545873

理论计算性质

• Acid pKa: 1.0203115
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9455602
• LogD (pH = 7.4): -1.7417861
• Log P: -0.91566026
• 摩尔折射率: 79.7251 cm^3
• 极化性: 30.544363 Å^3
• 极化表面积: 87.07 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: Rare Derivatives of Natural Compounds