4-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-6-hydroxy-7-methyl-2H-chromen-2-one

• ChemBase编号: 205618
• 分子式: C18H21NO5
• 平均质量: 331.36304
• 单一同位素质量: 331.14197278
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)C)CN1CCC2(CC1)OCCO2
• Canonical SMILES: O=c1cc(CN2CCC3(CC2)OCCO3)c2c(o1)cc(c(c2)O)C
• InChI: InChI=1S/C18H21NO5/c1-12-8-16-14(10-15(12)20)13(9-17(21)24-16)11-19-4-2-18(3-5-19)22-6-7-23-18/h8-10,20H,2-7,11H2,1H3
• InChIKey: QSKBMXSBCJZJLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-6-hydroxy-7-methyl-2H-chromen-2-one
• IUPAC传统名: 4-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-6-hydroxy-7-methylchromen-2-one

登记号

• PubChem SID: 164261528
• PubChem CID: 1774358

理论计算性质

• Acid pKa: 9.714707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32571173
• LogD (pH = 7.4): 1.9875765
• Log P: 2.384376
• 摩尔折射率: 88.252 cm^3
• 极化性: 34.281094 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 2
• 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