7-[(3,4-dimethoxypyridin-2-yl)methyl]-2-oxa-7-azaspiro[4.5]decane

• ChemBase编号: 572803
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: c1(c(c(ccn1)OC)OC)CN1CC2(COCC2)CCC1
• Canonical SMILES: COc1c(nccc1OC)CN1CCCC2(C1)COCC2
• InChI: InChI=1S/C16H24N2O3/c1-19-14-4-7-17-13(15(14)20-2)10-18-8-3-5-16(11-18)6-9-21-12-16/h4,7H,3,5-6,8-12H2,1-2H3
• InChIKey: CAXBTJXHOWZTKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-dimethoxypyridin-2-yl)methyl]-2-oxa-7-azaspiro[4.5]decane
• IUPAC传统名: 7-[(3,4-dimethoxypyridin-2-yl)methyl]-2-oxa-7-azaspiro[4.5]decane
• 别名: 7-[(3,4-dimethoxypyridin-2-yl)methyl]-2-oxa-7-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.63241917
• LogD (pH = 7.4): 0.7755416
• Log P: 0.9452618
• 摩尔折射率: 80.654 cm^3
• 极化性: 31.802425 Å^3
• 极化表面积: 43.82 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: 5
• 质子供体: 0
• Log P: 2.12
• LOG S: -1.35
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 4