8-[(3-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 539595
• 分子式: C17H23NO3
• 平均质量: 289.36942
• 单一同位素质量: 289.1677936
• SMILES: N1(C(=O)CCC2(OCCC2)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCC2(CCC1=O)CCCO2
• InChI: InChI=1S/C17H23NO3/c1-20-15-5-2-4-14(12-15)13-18-10-9-17(7-3-11-21-17)8-6-16(18)19/h2,4-5,12H,3,6-11,13H2,1H3
• InChIKey: UEAQJHPOAINDIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-[(3-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-(3-methoxybenzyl)-1-oxa-8-azaspiro[4.6]undecan-9-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.613186
• LogD (pH = 7.4): 1.6131861
• Log P: 1.6131861
• 摩尔折射率: 81.2401 cm^3
• 极化性: 31.701519 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: 1.91
• LOG S: -2.94
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3