(2R)-1-(3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 222110
• 分子式: C22H24N2O5
• 平均质量: 396.43636
• 单一同位素质量: 396.16852188
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1[C@@H](C(=O)N)CCC1)C)cc1c(c2C)occ1C
• Canonical SMILES: NC(=O)[C@H]1CCCN1C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C22H24N2O5/c1-11-10-28-19-13(3)20-16(9-15(11)19)12(2)14(22(27)29-20)6-7-18(25)24-8-4-5-17(24)21(23)26/h9-10,17H,4-8H2,1-3H3,(H2,23,26)/t17-/m1/s1
• InChIKey: ULHYQNKZPPXBOL-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-(3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-1-(3-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanoyl)pyrrolidine-2-carboxamide

登记号

• PubChem SID: 164278020
• PubChem CID: 39377664

理论计算性质

• Acid pKa: 15.4688835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.16237
• LogD (pH = 7.4): 2.1623704
• Log P: 2.1623704
• 摩尔折射率: 106.7873 cm^3
• 极化性: 41.876522 Å^3
• 极化表面积: 102.84 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