(3-{2-azabicyclo[2.2.1]hept-5-en-2-yl}propyl)({[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl})amine

• ChemBase编号: 716518
• 分子式: C23H29FN4O
• 平均质量: 396.5009632
• 单一同位素质量: 396.23253979
• SMILES: c1(nc2c(cc1CNCCCN1C3C=CC(C1)C3)ccc(c2)F)N1CCOCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CNCCCN1CC2CC1C=C2)N1CCOCC1
• InChI: InChI=1S/C23H29FN4O/c24-20-4-3-18-13-19(23(26-22(18)14-20)27-8-10-29-11-9-27)15-25-6-1-7-28-16-17-2-5-21(28)12-17/h2-5,13-14,17,21,25H,1,6-12,15-16H2
• InChIKey: SHCQLMBCUVYSLO-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-(morpholin-4-yl)quinolin-3-yl]methyl})amine
• IUPAC传统名: (3-{2-azabicyclo[2.2.1]hept-5-en-2-yl}propyl)({[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl})amine
• 别名: 3-(2-azabicyclo[2.2.1]hept-5-en-2-yl)-N-{[7-fluoro-2-(4-morpholinyl)-3-quinolinyl]methyl}-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1473312
• LogD (pH = 7.4): 0.57624793
• Log P: 2.9901154
• 摩尔折射率: 115.6596 cm^3
• 极化性: 44.824654 Å^3
• 极化表面积: 40.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -3.19
• 极化表面积: 40.63 Å^2
• 可自由旋转的化学键: 7