2-({2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 549890
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C12(C(=O)N(CCC2)C)CN(Cc2c(OCCn3cncc3)cccc2)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)Cc1ccccc1OCCn1cncc1
• InChI: InChI=1S/C21H28N4O2/c1-23-10-4-7-21(20(23)26)8-11-25(16-21)15-18-5-2-3-6-19(18)27-14-13-24-12-9-22-17-24/h2-3,5-6,9,12,17H,4,7-8,10-11,13-16H2,1H3
• InChIKey: QEKPKXIAOWSCMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-({2-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{2-[2-(1H-imidazol-1-yl)ethoxy]benzyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2189589
• LogD (pH = 7.4): -0.2885116
• Log P: 1.6158073
• 摩尔折射率: 105.6173 cm^3
• 极化性: 40.704895 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 1.36
• LOG S: -3.05
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6