8-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 389292
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: c1(C(=O)N2CCC3(OCCC3)CC2)c(cc(o1)COc1ccccc1)C
• Canonical SMILES: Cc1cc(oc1C(=O)N1CCC2(CC1)CCCO2)COc1ccccc1
• InChI: InChI=1S/C21H25NO4/c1-16-14-18(15-24-17-6-3-2-4-7-17)26-19(16)20(23)22-11-9-21(10-12-22)8-5-13-25-21/h2-4,6-7,14H,5,8-13,15H2,1H3
• InChIKey: KMDTUBRKVNUHHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-[3-methyl-5-(phenoxymethyl)-2-furoyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6224616
• LogD (pH = 7.4): 2.6224616
• Log P: 2.6224616
• 摩尔折射率: 99.2213 cm^3
• 极化性: 37.881603 Å^3
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.41
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 4