1-[(4-methyl-1H-imidazol-5-yl)methyl]-8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decane

• ChemBase编号: 469779
• 分子式: C23H29N5
• 平均质量: 375.50986
• 单一同位素质量: 375.24229595
• SMILES: c1(c(nc[nH]1)C)CN1C2(CCN(c3c4c(nc(c3)C)cccc4)CC2)CCC1
• Canonical SMILES: Cc1cc(N2CCC3(CC2)CCCN3Cc2[nH]cnc2C)c2c(n1)cccc2
• InChI: InChI=1S/C23H29N5/c1-17-14-22(19-6-3-4-7-20(19)26-17)27-12-9-23(10-13-27)8-5-11-28(23)15-21-18(2)24-16-25-21/h3-4,6-7,14,16H,5,8-13,15H2,1-2H3,(H,24,25)
• InChIKey: VNBCSUZPDVUNRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(5-methyl-3H-imidazol-4-yl)methyl]-8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decane
• 别名: 2-methyl-4-{1-[(4-methyl-1H-imidazol-5-yl)methyl]-1,8-diazaspiro[4.5]dec-8-yl}quinoline

理论计算性质

JChem

• Acid pKa: 14.055241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8799303
• LogD (pH = 7.4): -0.62968594
• Log P: 2.384061
• 摩尔折射率: 113.9175 cm^3
• 极化性: 44.700356 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 3.15
• LOG S: -3.62
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3