2-[(3,4-dimethoxypyridin-2-yl)methyl]-2-azaspiro[4.5]decan-3-one

• ChemBase编号: 835100
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(C(=O)CC2(C1)CCCCC2)Cc1c(c(ccn1)OC)OC
• Canonical SMILES: COc1c(OC)ccnc1CN1CC2(CC1=O)CCCCC2
• InChI: InChI=1S/C17H24N2O3/c1-21-14-6-9-18-13(16(14)22-2)11-19-12-17(10-15(19)20)7-4-3-5-8-17/h6,9H,3-5,7-8,10-12H2,1-2H3
• InChIKey: BLPKEFZVYWISHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-dimethoxypyridin-2-yl)methyl]-2-azaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-dimethoxypyridin-2-yl)methyl]-2-azaspiro[4.5]decan-3-one
• 别名: 2-[(3,4-dimethoxypyridin-2-yl)methyl]-2-azaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3120563
• LogD (pH = 7.4): 1.5263174
• Log P: 1.5299506
• 摩尔折射率: 82.885 cm^3
• 极化性: 32.639755 Å^3
• 极化表面积: 51.66 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: 2.36
• LOG S: -3.44
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4