3-(3-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-3-oxopropyl)-5-methoxy-4,8,8-trimethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one

• ChemBase编号: 219419
• 分子式: C26H33NO7
• 平均质量: 471.54272
• 单一同位素质量: 471.2257024
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CCC3(CC1)OCCO3)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)N1CCC3(CC1)OCCO3)c(=O)o2
• InChI: InChI=1S/C26H33NO7/c1-16-17(5-6-21(28)27-11-9-26(10-12-27)31-13-14-32-26)24(29)33-23-18-7-8-25(2,3)34-19(18)15-20(30-4)22(16)23/h15H,5-14H2,1-4H3
• InChIKey: RWFKYGSWPIGEPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-3-oxopropyl)-5-methoxy-4,8,8-trimethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one
• IUPAC传统名: 3-(3-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-3-oxopropyl)-5-methoxy-4,8,8-trimethyl-9H,10H-pyrano[2,3-h]chromen-2-one

登记号

• PubChem SID: 164275329
• PubChem CID: 16409322

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2176642
• LogD (pH = 7.4): 3.2176664
• Log P: 3.2176664
• 摩尔折射率: 124.4625 cm^3
• 极化性: 48.74208 Å^3
• 极化表面积: 83.53 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