8-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 713480
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1C(=O)CC2(C1)CCN(Cc1c(OCCN3CCN(CC3)C)cccc1)CC2
• Canonical SMILES: CN1CCN(CC1)CCOc1ccccc1CN1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C22H34N4O2/c1-24-10-12-25(13-11-24)14-15-28-20-5-3-2-4-19(20)17-26-8-6-22(7-9-26)16-21(27)23-18-22/h2-5H,6-18H2,1H3,(H,23,27)
• InChIKey: NDDVSINLJJDVAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{2-[2-(4-methyl-1-piperazinyl)ethoxy]benzyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.315616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.665042
• LogD (pH = 7.4): -1.1351389
• Log P: 0.839034
• 摩尔折射率: 112.7975 cm^3
• 极化性: 44.070454 Å^3
• 极化表面积: 48.05 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: -0.34
• LOG S: -3.04
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6