7-(7-methoxy-4-methylquinazolin-2-yl)-2-methyl-2,7-diazaspiro[4.5]decane

• ChemBase编号: 689064
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC2(CN(CC2)C)CCC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCCC2(C1)CCN(C2)C
• InChI: InChI=1S/C19H26N4O/c1-14-16-6-5-15(24-3)11-17(16)21-18(20-14)23-9-4-7-19(13-23)8-10-22(2)12-19/h5-6,11H,4,7-10,12-13H2,1-3H3
• InChIKey: CTINJVOPJXJELZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(7-methoxy-4-methylquinazolin-2-yl)-2-methyl-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(7-methoxy-4-methylquinazolin-2-yl)-2-methyl-2,7-diazaspiro[4.5]decane
• 别名: 7-methoxy-4-methyl-2-(2-methyl-2,7-diazaspiro[4.5]dec-7-yl)quinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5580629
• LogD (pH = 7.4): 1.1907693
• Log P: 2.7333736
• 摩尔折射率: 97.0114 cm^3
• 极化性: 38.124332 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.05
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 2