2-(2-{[8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 818630
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C2(CCN(c3ncccn3)CC2)CCC1)Cc1c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1CN1CCCC21CCN(CC2)c1ncccn1
• InChI: InChI=1S/C21H28N4O2/c26-15-16-27-19-6-2-1-5-18(19)17-25-12-3-7-21(25)8-13-24(14-9-21)20-22-10-4-11-23-20/h1-2,4-6,10-11,26H,3,7-9,12-17H2
• InChIKey: PUHQUMPSVZLBLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(2-{[8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}phenoxy)ethanol
• 别名: 2-(2-{[8-(2-pyrimidinyl)-1,8-diazaspiro[4.5]dec-1-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1529706
• LogD (pH = 7.4): 0.42211485
• Log P: 2.0696375
• 摩尔折射率: 107.3467 cm^3
• 极化性: 40.890526 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.0
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6