(2S)-1-[2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 207541
• 分子式: C19H19NO6
• 平均质量: 357.35726
• 单一同位素质量: 357.12123733
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N1[C@H](C(=O)O)CCC1)cc3)CCC2
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C19H19NO6/c21-17(20-8-2-5-15(20)18(22)23)10-25-11-6-7-13-12-3-1-4-14(12)19(24)26-16(13)9-11/h6-7,9,15H,1-5,8,10H2,(H,22,23)/t15-/m0/s1
• InChIKey: QDLJHWPBPAZKHV-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-[2-({4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetyl]pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164263451
• PubChem CID: 6352291

理论计算性质

• Acid pKa: 3.2089765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7532505
• LogD (pH = 7.4): -1.9282444
• Log P: 1.515606
• 摩尔折射率: 90.5208 cm^3
• 极化性: 35.141037 Å^3
• 极化表面积: 93.14 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

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds