7-[(3-methylpyridin-4-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 355994
• 分子式: C15H20N2O2
• 平均质量: 260.3315
• 单一同位素质量: 260.15247789
• SMILES: N1(C(=O)CCC2(C1)COCC2)Cc1c(cncc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1C)COCC2
• InChI: InChI=1S/C15H20N2O2/c1-12-8-16-6-3-13(12)9-17-10-15(4-2-14(17)18)5-7-19-11-15/h3,6,8H,2,4-5,7,9-11H2,1H3
• InChIKey: NXYDTLHDLGSFBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4650596
• LogD (pH = 7.4): 0.73529726
• Log P: 0.74065363
• 摩尔折射率: 72.9165 cm^3
• 极化性: 28.21043 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 0.44
• LOG S: -1.03
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2