(2S)-1-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 216543
• 分子式: C21H21NO6
• 平均质量: 383.39454
• 单一同位素质量: 383.1368874
• SMILES: c1(c(c2c3occ(c3c(cc2oc1=O)C)C)C)CC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1C(=O)O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C21H21NO6/c1-10-7-15-18(19-17(10)11(2)9-27-19)12(3)13(21(26)28-15)8-16(23)22-6-4-5-14(22)20(24)25/h7,9,14H,4-6,8H2,1-3H3,(H,24,25)/t14-/m0/s1
• InChIKey: UZSFDQUTFJZABZ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-(2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetyl)pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164272453
• PubChem CID: 11920938

理论计算性质

• Acid pKa: 4.014523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0292001
• LogD (pH = 7.4): -0.6259368
• Log P: 2.5247443
• 摩尔折射率: 100.3641 cm^3
• 极化性: 39.35863 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: Rare Derivatives of Natural Compounds