2-methoxy-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-phenylethan-1-one

• ChemBase编号: 571651
• 分子式: C17H23NO3
• 平均质量: 289.36942
• 单一同位素质量: 289.1677936
• SMILES: C(=O)(N1CCC2(OCCC2)CC1)C(c1ccccc1)OC
• Canonical SMILES: COC(C(=O)N1CCC2(CC1)CCCO2)c1ccccc1
• InChI: InChI=1S/C17H23NO3/c1-20-15(14-6-3-2-4-7-14)16(19)18-11-9-17(10-12-18)8-5-13-21-17/h2-4,6-7,15H,5,8-13H2,1H3
• InChIKey: LRNKXYQHBKMSDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-phenylethan-1-one
• IUPAC传统名: 2-methoxy-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-phenylethanone
• 别名: 8-[methoxy(phenyl)acetyl]-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): 1.4701239
• LogD (pH = 7.4): 1.4701239
• Log P: 1.4701239
• 摩尔折射率: 80.9767 cm^3
• 极化性: 31.714949 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.33
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3