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

• ChemBase编号: 201983
• 分子式: C20H19NO6
• 平均质量: 369.36796
• 单一同位素质量: 369.12123733
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C20H19NO6/c1-10-9-26-16-8-17-13(6-12(10)16)11(2)14(20(25)27-17)7-18(22)21-5-3-4-15(21)19(23)24/h6,8-9,15H,3-5,7H2,1-2H3,(H,23,24)/t15-/m0/s1
• InChIKey: GYIJLLWCMRKVHP-HNNXBMFYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257893
• PubChem CID: 6351667

理论计算性质

• Acid pKa: 3.3772888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.097955726
• LogD (pH = 7.4): -1.3972228
• Log P: 2.011323
• 摩尔折射率: 95.3229 cm^3
• 极化性: 37.59707 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