ethyl 1-(3-{[(3-{2-azabicyclo[2.2.1]hept-5-en-2-yl}propyl)amino]methyl}-8-methylquinolin-2-yl)piperidine-4-carboxylate

• ChemBase编号: 864405
• 分子式: C28H38N4O2
• 平均质量: 462.62692
• 单一同位素质量: 462.29947648
• SMILES: c1(nc2c(cc1CNCCCN1C3C=CC(C1)C3)cccc2C)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1nc2c(cc1CNCCCN1CC3CC1C=C3)cccc2C
• InChI: InChI=1S/C28H38N4O2/c1-3-34-28(33)22-10-14-31(15-11-22)27-24(17-23-7-4-6-20(2)26(23)30-27)18-29-12-5-13-32-19-21-8-9-25(32)16-21/h4,6-9,17,21-22,25,29H,3,5,10-16,18-19H2,1-2H3
• InChIKey: ISPYRZRNTJEMHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-{[(3-{2-azabicyclo[2.2.1]hept-5-en-2-yl}propyl)amino]methyl}-8-methylquinolin-2-yl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(3-{[(3-{2-azabicyclo[2.2.1]hept-5-en-2-yl}propyl)amino]methyl}-8-methylquinolin-2-yl)piperidine-4-carboxylate
• 别名: ethyl 1-[3-({[3-(2-azabicyclo[2.2.1]hept-5-en-2-yl)propyl]amino}methyl)-8-methyl-2-quinolinyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.002914
• LogD (pH = 7.4): 1.7180972
• Log P: 4.155148
• 摩尔折射率: 139.3095 cm^3
• 极化性: 54.40911 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.87
• LOG S: -5.43
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8