1-[(1-methyl-1H-imidazol-2-yl)methyl]-8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decane

• ChemBase编号: 431926
• 分子式: C23H29N5
• 平均质量: 375.50986
• 单一同位素质量: 375.24229595
• SMILES: c1(n(ccn1)C)CN1C2(CCN(c3c4c(nc(c3)C)cccc4)CC2)CCC1
• Canonical SMILES: Cc1cc(N2CCC3(CC2)CCCN3Cc2nccn2C)c2c(n1)cccc2
• InChI: InChI=1S/C23H29N5/c1-18-16-21(19-6-3-4-7-20(19)25-18)27-13-9-23(10-14-27)8-5-12-28(23)17-22-24-11-15-26(22)2/h3-4,6-7,11,15-16H,5,8-10,12-14,17H2,1-2H3
• InChIKey: CXEGIQQLBNPCCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decane
• 别名: 2-methyl-4-{1-[(1-methyl-1H-imidazol-2-yl)methyl]-1,8-diazaspiro[4.5]dec-8-yl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8260765
• LogD (pH = 7.4): 0.44941843
• Log P: 2.6295323
• 摩尔折射率: 113.6722 cm^3
• 极化性: 44.695976 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.43
• LOG S: -3.86
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3