(3-{2-azabicyclo[2.2.1]hept-5-en-2-yl}propyl)({[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl})amine

• ChemBase编号: 401455
• 分子式: C26H28FN3O
• 平均质量: 417.5184232
• 单一同位素质量: 417.22164075
• SMILES: n1c(c(cc2c1cc(cc2)F)CNCCCN1C2C=CC(C1)C2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(F)ccc2cc1CNCCCN1CC2CC1C=C2
• InChI: InChI=1S/C26H28FN3O/c1-31-24-5-2-4-20(14-24)26-21(13-19-7-8-22(27)15-25(19)29-26)16-28-10-3-11-30-17-18-6-9-23(30)12-18/h2,4-9,13-15,18,23,28H,3,10-12,16-17H2,1H3
• InChIKey: AALVJXCMRYOCAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-azabicyclo[2.2.1]hept-5-en-2-yl}propyl)({[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl})amine
• IUPAC传统名: (3-{2-azabicyclo[2.2.1]hept-5-en-2-yl}propyl)({[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl})amine
• 别名: 3-(2-azabicyclo[2.2.1]hept-5-en-2-yl)-N-{[7-fluoro-2-(3-methoxyphenyl)-3-quinolinyl]methyl}-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8955267
• LogD (pH = 7.4): 1.426599
• Log P: 4.381519
• 摩尔折射率: 123.0704 cm^3
• 极化性: 49.904137 Å^3
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.7
• LOG S: -3.89
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 7