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

• ChemBase编号: 483752
• 分子式: C17H23NO2
• 平均质量: 273.37002
• 单一同位素质量: 273.17287898
• SMILES: N1(C(=O)CCC2(OCCC2)CC1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCC2(CCC1=O)CCCO2
• InChI: InChI=1S/C17H23NO2/c1-14-4-2-5-15(12-14)13-18-10-9-17(7-3-11-20-17)8-6-16(18)19/h2,4-5,12H,3,6-11,13H2,1H3
• InChIKey: ZSEIOOINVYGHKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2842786
• LogD (pH = 7.4): 2.2842789
• Log P: 2.2842789
• 摩尔折射率: 79.8181 cm^3
• 极化性: 30.947485 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.29
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2