1-[(3-methyl-1,2-oxazol-5-yl)methyl]-8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decane

• ChemBase编号: 604269
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(N2CCC3(N(Cc4onc(c4)C)CCC3)CC2)c2c(nc(c1)C)cccc2
• Canonical SMILES: Cc1cc(N2CCC3(CC2)CCCN3Cc2onc(c2)C)c2c(n1)cccc2
• InChI: InChI=1S/C23H28N4O/c1-17-15-22(20-6-3-4-7-21(20)24-17)26-12-9-23(10-13-26)8-5-11-27(23)16-19-14-18(2)25-28-19/h3-4,6-7,14-15H,5,8-13,16H2,1-2H3
• InChIKey: GCAMPKIQZQHMEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decane
• 别名: 2-methyl-4-{1-[(3-methyl-5-isoxazolyl)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): -2.125555
• LogD (pH = 7.4): 0.062034465
• Log P: 2.8670766
• 摩尔折射率: 112.4047 cm^3
• 极化性: 43.838783 Å^3
• 极化表面积: 45.4 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: 4
• 质子供体: 0
• Log P: 3.39
• LOG S: -3.83
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3