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

• ChemBase编号: 580285
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)N1CCC2(OCCC2)CC1)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C20H26N2O3/c1-2-17(22-14-15-6-3-4-7-16(15)18(22)23)19(24)21-11-9-20(10-12-21)8-5-13-25-20/h3-4,6-7,17H,2,5,8-14H2,1H3
• InChIKey: JZEYIKWDTVPARQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-oxa-8-azaspiro[4.5]decan-8-yl}-1-oxobutan-2-yl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 2-(1-{1-oxa-8-azaspiro[4.5]decan-8-yl}-1-oxobutan-2-yl)-3H-isoindol-1-one
• 别名: 2-[1-(1-oxa-8-azaspiro[4.5]dec-8-ylcarbonyl)propyl]-1-isoindolinone

理论计算性质

JChem

• Acid pKa: 15.251876
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5228972
• LogD (pH = 7.4): 1.5228972
• Log P: 1.5228972
• 摩尔折射率: 96.1086 cm^3
• 极化性: 36.818436 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.92
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3