7-[2-(4-methylphenoxymethyl)furan-3-carbonyl]-2-oxa-7-azaspiro[4.5]decane

• ChemBase编号: 739318
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: c1(C(=O)N2CC3(COCC3)CCC2)c(occ1)COc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OCc1occc1C(=O)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C21H25NO4/c1-16-3-5-17(6-4-16)26-13-19-18(7-11-25-19)20(23)22-10-2-8-21(14-22)9-12-24-15-21/h3-7,11H,2,8-10,12-15H2,1H3
• InChIKey: NNDPSFICGLAYTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(4-methylphenoxymethyl)furan-3-carbonyl]-2-oxa-7-azaspiro[4.5]decane
• IUPAC传统名: 7-[2-(4-methylphenoxymethyl)furan-3-carbonyl]-2-oxa-7-azaspiro[4.5]decane
• 别名: 7-{2-[(4-methylphenoxy)methyl]-3-furoyl}-2-oxa-7-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): 2.8938704
• LogD (pH = 7.4): 2.8938704
• Log P: 2.8938704
• 摩尔折射率: 99.2437 cm^3
• 极化性: 37.878506 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: 2.76
• LOG S: -5.03
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 4