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

• ChemBase编号: 820581
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(C(=O)O)c(ccc(c1)CN1C2(CCN(c3ncccn3)CC2)CCC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCCC21CCN(CC2)c1ncccn1
• InChI: InChI=1S/C21H26N4O3/c1-28-18-5-4-16(14-17(18)19(26)27)15-25-11-2-6-21(25)7-12-24(13-8-21)20-22-9-3-10-23-20/h3-5,9-10,14H,2,6-8,11-13,15H2,1H3,(H,26,27)
• InChIKey: PTOWJIDVBRZXNS-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}benzoic acid
• IUPAC传统名: 2-methoxy-5-{[8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}benzoic acid
• 别名: 2-methoxy-5-{[8-(2-pyrimidinyl)-1,8-diazaspiro[4.5]dec-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.4368024
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.31602037
• LogD (pH = 7.4): -0.32026616
• Log P: -0.31396052
• 摩尔折射率: 108.3106 cm^3
• 极化性: 40.765713 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.41
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5