4-{2,7-diazaspiro[4.5]decan-2-ylmethyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol

• ChemBase编号: 699597
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: c1(c(c(ncc1CO)C)O)CN1CC2(CC1)CNCCC2
• Canonical SMILES: OCc1cnc(c(c1CN1CCC2(C1)CCCNC2)O)C
• InChI: InChI=1S/C16H25N3O2/c1-12-15(21)14(13(9-20)7-18-12)8-19-6-4-16(11-19)3-2-5-17-10-16/h7,17,20-21H,2-6,8-11H2,1H3
• InChIKey: LWAVPRWBOFHXPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2,7-diazaspiro[4.5]decan-2-ylmethyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol
• IUPAC传统名: 4-{2,7-diazaspiro[4.5]decan-2-ylmethyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol
• 别名: 4-(2,7-diazaspiro[4.5]dec-2-ylmethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.3258777
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.304332
• LogD (pH = 7.4): -2.2082608
• Log P: -0.9389169
• 摩尔折射率: 83.319 cm^3
• 极化性: 32.420837 Å^3
• 极化表面积: 68.62 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: 5
• 质子供体: 3
• Log P: 0.15
• LOG S: -0.45
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3