(2S)-1-[2-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 204133
• 分子式: C17H16ClNO6
• 平均质量: 365.76504
• 单一同位素质量: 365.06661492
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl
• InChI: InChI=1S/C17H16ClNO6/c1-8-9-5-11(18)13(20)7-14(9)25-17(24)10(8)6-15(21)19-4-2-3-12(19)16(22)23/h5,7,12,20H,2-4,6H2,1H3,(H,22,23)/t12-/m0/s1
• InChIKey: VRRXPGYLVVFZPL-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[2-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164260043
• PubChem CID: 6351892

理论计算性质

• Acid pKa: 3.2426836
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6736393
• LogD (pH = 7.4): -2.965194
• Log P: 1.6392576
• 摩尔折射率: 88.2263 cm^3
• 极化性: 34.08531 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: Rare Derivatives of Natural Compounds