8-[(3,4-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 327286
• 分子式: C18H25NO2
• 平均质量: 287.3966
• 单一同位素质量: 287.18852905
• SMILES: N1(C(=O)CCC2(OCCC2)CC1)Cc1cc(c(cc1)C)C
• Canonical SMILES: O=C1CCC2(CCN1Cc1ccc(c(c1)C)C)CCCO2
• InChI: InChI=1S/C18H25NO2/c1-14-4-5-16(12-15(14)2)13-19-10-9-18(7-3-11-21-18)8-6-17(19)20/h4-5,12H,3,6-11,13H2,1-2H3
• InChIKey: FBVMADDNXJZIHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,4-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-[(3,4-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-(3,4-dimethylbenzyl)-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): 2.7977
• LogD (pH = 7.4): 2.7977002
• Log P: 2.7977002
• 摩尔折射率: 84.8593 cm^3
• 极化性: 32.7123 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: 2.91
• LOG S: -3.78
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2