(2S)-1-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}pyrrolidine-2-carboxamide

• ChemBase编号: 222397
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)N1[C@H](C(=O)N)CCC1)C)C
• Canonical SMILES: Cc1cc(OCC(=O)N2CCC[C@H]2C(=O)N)c2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C19H22N2O5/c1-10-7-14(17-11(2)12(3)19(24)26-15(17)8-10)25-9-16(22)21-6-4-5-13(21)18(20)23/h7-8,13H,4-6,9H2,1-3H3,(H2,20,23)/t13-/m0/s1
• InChIKey: UJMMQZCAJOFWQW-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{2-[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]acetyl}pyrrolidine-2-carboxamide

登记号

• PubChem SID: 164278307
• PubChem CID: 39378055

理论计算性质

• Acid pKa: 15.164053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.241242
• LogD (pH = 7.4): 1.2412422
• Log P: 1.241242
• 摩尔折射率: 94.5854 cm^3
• 极化性: 36.452286 Å^3
• 极化表面积: 98.93 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