7-(cyclobutylmethyl)-2-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 764589
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(Cc2n(cnc2)CCOC)CC1
• Canonical SMILES: COCCn1cncc1CN1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C20H32N4O2/c1-26-11-10-24-16-21-12-18(24)14-22-9-7-20(15-22)6-3-8-23(19(20)25)13-17-4-2-5-17/h12,16-17H,2-11,13-15H2,1H3
• InChIKey: QQZFXJPSWCFICA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]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): -1.8419861
• LogD (pH = 7.4): -0.19756831
• Log P: 1.0699292
• 摩尔折射率: 102.5291 cm^3
• 极化性: 39.610386 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.44
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7