1-[(1-methyl-1H-imidazol-2-yl)methyl]-8-(quinolin-6-yl)-1,8-diazaspiro[4.5]decane

• ChemBase编号: 633065
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: c1(n(ccn1)C)CN1C2(CCN(c3cc4c(nccc4)cc3)CC2)CCC1
• Canonical SMILES: Cn1ccnc1CN1CCCC21CCN(CC2)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C22H27N5/c1-25-15-11-24-21(25)17-27-12-3-7-22(27)8-13-26(14-9-22)19-5-6-20-18(16-19)4-2-10-23-20/h2,4-6,10-11,15-16H,3,7-9,12-14,17H2,1H3
• InChIKey: JIBXYZNWLQHDOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-8-(quinolin-6-yl)-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-8-(quinolin-6-yl)-1,8-diazaspiro[4.5]decane
• 别名: 6-{1-[(1-methyl-1H-imidazol-2-yl)methyl]-1,8-diazaspiro[4.5]dec-8-yl}quinoline

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -2.94
• 极化表面积: 37.19 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.19147088
• LogD (pH = 7.4): 1.5981945
• Log P: 2.4981623
• 摩尔折射率: 109.0807 cm^3
• 极化性: 42.93391 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3