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

• ChemBase编号: 199918
• 分子式: C21H21NO6
• 平均质量: 383.39454
• 单一同位素质量: 383.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C21H21NO6/c1-10-12(3)27-17-9-18-14(7-13(10)17)11(2)15(21(26)28-18)8-19(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: NITDUPUIOBPNPJ-INIZCTEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255828
• PubChem CID: 6351414

理论计算性质

• Acid pKa: 3.3805544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10472299
• LogD (pH = 7.4): -1.1968659
• Log P: 2.2108843
• 摩尔折射率: 100.4726 cm^3
• 极化性: 39.355488 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