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

• ChemBase编号: 206436
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)C)C)CN1CCC2(CC1)OCCO2
• Canonical SMILES: O=c1cc(CN2CCC3(CC2)OCCO3)c2c(o1)cc(c(c2)C)C
• InChI: InChI=1S/C19H23NO4/c1-13-9-16-15(11-18(21)24-17(16)10-14(13)2)12-20-5-3-19(4-6-20)22-7-8-23-19/h9-11H,3-8,12H2,1-2H3
• InChIKey: SAYVKPLXTRBCMA-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}-6,7-dimethyl-2H-chromen-2-one
• IUPAC传统名: 4-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-6,7-dimethylchromen-2-one

登记号

• PubChem SID: 164262346
• PubChem CID: 1775552

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.89546555
• LogD (pH = 7.4): 2.6328082
• Log P: 3.2013628
• 摩尔折射率: 91.3123 cm^3
• 极化性: 35.41591 Å^3
• 极化表面积: 48.0 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