(2S)-1-[2-({8,8-dimethyl-2-oxo-4-propyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 216179
• 分子式: C24H29NO7
• 平均质量: 443.48956
• 单一同位素质量: 443.19440227
• SMILES: c12c(c(cc(=O)o2)CCC)c(cc2c1CCC(O2)(C)C)OCC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)N1CCC[C@H]1C(=O)O)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C24H29NO7/c1-4-6-14-11-20(27)31-22-15-8-9-24(2,3)32-17(15)12-18(21(14)22)30-13-19(26)25-10-5-7-16(25)23(28)29/h11-12,16H,4-10,13H2,1-3H3,(H,28,29)/t16-/m0/s1
• InChIKey: OTYODNIZJWSDRE-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[2-({8,8-dimethyl-2-oxo-4-propyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-[2-({8,8-dimethyl-2-oxo-4-propyl-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164272089
• PubChem CID: 16406618

理论计算性质

• Acid pKa: 2.9748797
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5668724
• LogD (pH = 7.4): -0.42521095
• Log P: 3.0522878
• 摩尔折射率: 115.9977 cm^3
• 极化性: 44.936157 Å^3
• 极化表面积: 102.37 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: Derivatives & analogs of Natural Compounds