8-[(4-methylnaphthalen-1-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 835160
• 分子式: C21H25NO2
• 平均质量: 323.4287
• 单一同位素质量: 323.18852905
• SMILES: N1(C(=O)CCC2(OCCC2)CC1)Cc1c2c(c(cc1)C)cccc2
• Canonical SMILES: O=C1CCC2(CCN1Cc1ccc(c3c1cccc3)C)CCCO2
• InChI: InChI=1S/C21H25NO2/c1-16-7-8-17(19-6-3-2-5-18(16)19)15-22-13-12-21(10-4-14-24-21)11-9-20(22)23/h2-3,5-8H,4,9-15H2,1H3
• InChIKey: JAJHLHLACGESNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-methylnaphthalen-1-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-[(4-methylnaphthalen-1-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-[(4-methyl-1-naphthyl)methyl]-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): 3.2737553
• LogD (pH = 7.4): 3.2737556
• Log P: 3.2737556
• 摩尔折射率: 96.2683 cm^3
• 极化性: 38.488018 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: 3.68
• LOG S: -4.7
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2