2-[(6-methoxypyridin-3-yl)methyl]-9-oxa-2-azaspiro[5.5]undecane

• ChemBase编号: 427555
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: N1(CC2(CCC1)CCOCC2)Cc1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)CN1CCCC2(C1)CCOCC2
• InChI: InChI=1S/C16H24N2O2/c1-19-15-4-3-14(11-17-15)12-18-8-2-5-16(13-18)6-9-20-10-7-16/h3-4,11H,2,5-10,12-13H2,1H3
• InChIKey: MKWUUXDEOUOPRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-methoxypyridin-3-yl)methyl]-9-oxa-2-azaspiro[5.5]undecane
• IUPAC传统名: 2-[(6-methoxypyridin-3-yl)methyl]-9-oxa-2-azaspiro[5.5]undecane
• 别名: 2-[(6-methoxypyridin-3-yl)methyl]-9-oxa-2-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0634792
• LogD (pH = 7.4): 0.66323495
• Log P: 1.9045799
• 摩尔折射率: 79.7815 cm^3
• 极化性: 31.122866 Å^3
• 极化表面积: 34.59 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: 1.78
• LOG S: -1.73
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 3