8-[(2,5-dimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 431050
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: N1(C(=O)CCC2(OCCC2)CC1)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1CN1CCC2(CCC1=O)CCCO2)OC
• InChI: InChI=1S/C18H25NO4/c1-21-15-4-5-16(22-2)14(12-15)13-19-10-9-18(7-3-11-23-18)8-6-17(19)20/h4-5,12H,3,6-11,13H2,1-2H3
• InChIKey: XLIAXTZOUBLNSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,5-dimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-[(2,5-dimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-(2,5-dimethoxybenzyl)-1-oxa-8-azaspiro[4.6]undecan-9-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4555147
• LogD (pH = 7.4): 1.4555148
• Log P: 1.4555148
• 摩尔折射率: 87.7033 cm^3
• 极化性: 34.228504 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.13
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4