7-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 842272
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: c1(c(nc(cc1C)C)OC)CN1C(=O)CCC2(C1)COCC2
• Canonical SMILES: COc1nc(C)cc(c1CN1CC2(COCC2)CCC1=O)C
• InChI: InChI=1S/C17H24N2O3/c1-12-8-13(2)18-16(21-3)14(12)9-19-10-17(5-4-15(19)20)6-7-22-11-17/h8H,4-7,9-11H2,1-3H3
• InChIKey: MOEGKKJYBJERHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2823644
• LogD (pH = 7.4): 1.3084667
• Log P: 1.3088101
• 摩尔折射率: 84.2847 cm^3
• 极化性: 32.50655 Å^3
• 极化表面积: 51.66 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: 1.49
• LOG S: -3.58
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3