2-methoxy-5-{[8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}phenol

• ChemBase编号: 508414
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(N2CCC3(N(Cc4cc(c(cc4)OC)O)CCC3)CC2)ncccn1
• Canonical SMILES: COc1ccc(cc1O)CN1CCCC21CCN(CC2)c1ncccn1
• InChI: InChI=1S/C20H26N4O2/c1-26-18-5-4-16(14-17(18)25)15-24-11-2-6-20(24)7-12-23(13-8-20)19-21-9-3-10-22-19/h3-5,9-10,14,25H,2,6-8,11-13,15H2,1H3
• InChIKey: GJLOLXGSZGEEGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{[8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}phenol
• IUPAC传统名: 2-methoxy-5-{[8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}phenol
• 别名: 2-methoxy-5-{[8-(2-pyrimidinyl)-1,8-diazaspiro[4.5]dec-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.858482
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.10131236
• LogD (pH = 7.4): 1.8482841
• Log P: 2.3659718
• 摩尔折射率: 103.0353 cm^3
• 极化性: 39.035004 Å^3
• 极化表面积: 61.72 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: 1
• Log P: 2.52
• LOG S: -2.93
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4