2-(2,3-dihydro-1H-inden-1-yl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethan-1-one

• ChemBase编号: 847840
• 分子式: C19H25NO2
• 平均质量: 299.4073
• 单一同位素质量: 299.18852905
• SMILES: C(=O)(N1CCC2(OCCC2)CC1)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCC2(CC1)CCCO2)CC1CCc2c1cccc2
• InChI: InChI=1S/C19H25NO2/c21-18(14-16-7-6-15-4-1-2-5-17(15)16)20-11-9-19(10-12-20)8-3-13-22-19/h1-2,4-5,16H,3,6-14H2
• InChIKey: NDRIBYHSFSDDNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethanone
• 别名: 8-(2,3-dihydro-1H-inden-1-ylacetyl)-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• Log P: 2.3234391
• 摩尔折射率: 87.2759 cm^3
• 极化性: 33.903255 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
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.323439
• LogD (pH = 7.4): 2.3234391

Provided by Chembridge

• Log P: 3.04
• LOG S: -3.98
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 0