(2S)-1-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 199260
• 分子式: C21H21NO6
• 平均质量: 383.39454
• 单一同位素质量: 383.1368874
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N1[C@H](C(=O)O)CCC1)C)cc1c(c2C)occ1C
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C21H21NO6/c1-10-9-27-18-12(3)19-14(7-13(10)18)11(2)15(21(26)28-19)8-17(23)22-6-4-5-16(22)20(24)25/h7,9,16H,4-6,8H2,1-3H3,(H,24,25)/t16-/m0/s1
• InChIKey: JLNWOVCZWIYBFU-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-(2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetyl)pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164255170
• PubChem CID: 6351320

理论计算性质

• Acid pKa: 3.3913834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42892963
• LogD (pH = 7.4): -0.880334
• Log P: 2.5247443
• 摩尔折射率: 100.3641 cm^3
• 极化性: 39.35807 Å^3
• 极化表面积: 97.05 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: Derivatives & analogs of Natural Compounds