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

• ChemBase编号: 622833
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: N1(C(=O)CCC2(C1)COCC2)Cc1nc(cc(n1)C)C
• Canonical SMILES: O=C1CCC2(CN1Cc1nc(C)cc(n1)C)COCC2
• InChI: InChI=1S/C15H21N3O2/c1-11-7-12(2)17-13(16-11)8-18-9-15(4-3-14(18)19)5-6-20-10-15/h7H,3-6,8-10H2,1-2H3
• InChIKey: UMTQBHUXLBSLLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[(4,6-dimethylpyrimidin-2-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): 0.4199858
• LogD (pH = 7.4): 0.42027956
• Log P: 0.42028332
• 摩尔折射率: 75.3902 cm^3
• 极化性: 29.098091 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.17
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 2