2-(7-methoxy-4-methylquinazolin-2-yl)-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 458598
• 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(CCC1)CCNCC2
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCCC2(C1)CCNCC2
• InChI: InChI=1S/C19H26N4O/c1-14-16-5-4-15(24-2)12-17(16)22-18(21-14)23-11-3-6-19(13-23)7-9-20-10-8-19/h4-5,12,20H,3,6-11,13H2,1-2H3
• InChIKey: XEBVFJQBTGHCED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-methoxy-4-methylquinazolin-2-yl)-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-(7-methoxy-4-methylquinazolin-2-yl)-2,9-diazaspiro[5.5]undecane
• 别名: 2-(7-methoxy-4-methylquinazolin-2-yl)-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.77336323
• LogD (pH = 7.4): -0.1190303
• Log P: 2.6389868
• 摩尔折射率: 96.4717 cm^3
• 极化性: 38.124332 Å^3
• 极化表面积: 50.28 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: 1
• Log P: 2.95
• LOG S: -3.09
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 2