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

• ChemBase编号: 205708
• 分子式: C18H21NO4
• 平均质量: 315.36364
• 单一同位素质量: 315.14705816
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)C)CN1CCC2(CC1)OCCO2
• Canonical SMILES: Cc1ccc2c(c1)oc(=O)cc2CN1CCC2(CC1)OCCO2
• InChI: InChI=1S/C18H21NO4/c1-13-2-3-15-14(11-17(20)23-16(15)10-13)12-19-6-4-18(5-7-19)21-8-9-22-18/h2-3,10-11H,4-9,12H2,1H3
• InChIKey: XKWBPKZMTUZHCK-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-methyl-2H-chromen-2-one
• IUPAC传统名: 4-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-7-methylchromen-2-one

登记号

• PubChem SID: 164261618
• PubChem CID: 1774613

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.36445895
• LogD (pH = 7.4): 2.1055264
• Log P: 2.6879413
• 摩尔折射率: 86.2711 cm^3
• 极化性: 33.653934 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