N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 785121
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: n1c2c(OCCNC3CC4(OCC3)CCOCC4)cccc2ccc1C
• Canonical SMILES: Cc1ccc2c(n1)c(OCCNC1CCOC3(C1)CCOCC3)ccc2
• InChI: InChI=1S/C21H28N2O3/c1-16-5-6-17-3-2-4-19(20(17)23-16)25-14-10-22-18-7-11-26-21(15-18)8-12-24-13-9-21/h2-6,18,22H,7-15H2,1H3
• InChIKey: OHDDNFHZXVRTQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: 1,9-dioxaspiro[5.5]undec-4-yl{2-[(2-methylquinolin-8-yl)oxy]ethyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6084743
• LogD (pH = 7.4): -0.6241979
• Log P: 1.5863369
• 摩尔折射率: 100.599 cm^3
• 极化性: 41.106636 Å^3
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.58
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 5