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

• ChemBase编号: 200464
• 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(c2)c(co1)C)C)CCC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C21H21NO6/c1-11-10-27-17-9-18-15(8-14(11)17)12(2)13(21(26)28-18)5-6-19(23)22-7-3-4-16(22)20(24)25/h8-10,16H,3-7H2,1-2H3,(H,24,25)/t16-/m0/s1
• InChIKey: XVQLNVLPHFZEJH-INIZCTEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256374
• PubChem CID: 6351479

理论计算性质

• Acid pKa: 3.407461
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3754025
• LogD (pH = 7.4): -0.94513977
• Log P: 2.4558916
• 摩尔折射率: 99.9239 cm^3
• 极化性: 39.431717 Å^3
• 极化表面积: 97.05 Å^2
• 可自由旋转的化学键: 4
• 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