3-methoxy-1-(2-{1-oxa-8-azaspiro[4.6]undecan-8-yl}-2-oxoethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 740788
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CCC2(OCCC2)CCC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCCC2(CC1)CCCO2
• InChI: InChI=1S/C17H24N2O4/c1-22-14-5-2-9-19(16(14)21)13-15(20)18-10-3-6-17(8-11-18)7-4-12-23-17/h2,5,9H,3-4,6-8,10-13H2,1H3
• InChIKey: VXOCRVVLFZTWDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-(2-{1-oxa-8-azaspiro[4.6]undecan-8-yl}-2-oxoethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-methoxy-1-(2-{1-oxa-8-azaspiro[4.6]undecan-8-yl}-2-oxoethyl)pyridin-2-one
• 别名: 3-methoxy-1-[2-(1-oxa-8-azaspiro[4.6]undec-8-yl)-2-oxoethyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.290773
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.03304878
• LogD (pH = 7.4): 0.033048782
• Log P: 0.033048782
• 摩尔折射率: 87.9115 cm^3
• 极化性: 33.211258 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 0.52
• LOG S: -1.98
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3