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

• ChemBase编号: 222044
• 分子式: C23H26N2O5
• 平均质量: 410.46294
• 单一同位素质量: 410.18417194
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1[C@@H](C(=O)N)CCC1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: NC(=O)[C@H]1CCCN1C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C23H26N2O5/c1-11-14(4)29-20-13(3)21-17(10-16(11)20)12(2)15(23(28)30-21)7-8-19(26)25-9-5-6-18(25)22(24)27/h10,18H,5-9H2,1-4H3,(H2,24,27)/t18-/m1/s1
• InChIKey: LGSQPEDTXODPRH-GOSISDBHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277954
• PubChem CID: 39377586

理论计算性质

• Acid pKa: 15.469228
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3619313
• LogD (pH = 7.4): 2.3619318
• Log P: 2.3619318
• 摩尔折射率: 111.937 cm^3
• 极化性: 43.63742 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