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

• ChemBase编号: 205405
• 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(cc2)OC)CN1CCC2(CC1)OCCO2
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2CN1CCC2(CC1)OCCO2
• InChI: InChI=1S/C18H21NO5/c1-21-14-2-3-15-13(10-17(20)24-16(15)11-14)12-19-6-4-18(5-7-19)22-8-9-23-18/h2-3,10-11H,4-9,12H2,1H3
• InChIKey: LRLCYLNEZWAMAM-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}-7-methoxy-2H-chromen-2-one
• IUPAC传统名: 4-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-7-methoxychromen-2-one

登记号

• PubChem SID: 164261315
• PubChem CID: 1772995

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.14876363
• LogD (pH = 7.4): 1.5518224
• Log P: 2.0168488
• 摩尔折射率: 87.6931 cm^3
• 极化性: 34.425316 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 3
• 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