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

• ChemBase编号: 199499
• 分子式: C22H23NO6
• 平均质量: 397.42112
• 单一同位素质量: 397.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C22H23NO6/c1-11-13(3)28-18-10-19-16(9-15(11)18)12(2)14(22(27)29-19)6-7-20(24)23-8-4-5-17(23)21(25)26/h9-10,17H,4-8H2,1-3H3,(H,25,26)/t17-/m0/s1
• InChIKey: UYXRPVYJRIEHMN-KRWDZBQOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255409
• PubChem CID: 6353702

理论计算性质

• Acid pKa: 3.4078703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5753545
• LogD (pH = 7.4): -0.74547386
• Log P: 2.655453
• 摩尔折射率: 105.0736 cm^3
• 极化性: 41.19083 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