ethyl 4-(3-{[(3-{2-azabicyclo[2.2.1]hept-5-en-2-yl}propyl)amino]methyl}-6-methylquinolin-2-yl)piperazine-1-carboxylate

• ChemBase编号: 450434
• 分子式: C27H37N5O2
• 平均质量: 463.61498
• 单一同位素质量: 463.29472545
• SMILES: c1(nc2c(cc1CNCCCN1C3C=CC(C1)C3)cc(cc2)C)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2ccc(cc2cc1CNCCCN1CC2CC1C=C2)C
• InChI: InChI=1S/C27H37N5O2/c1-3-34-27(33)31-13-11-30(12-14-31)26-23(17-22-15-20(2)5-8-25(22)29-26)18-28-9-4-10-32-19-21-6-7-24(32)16-21/h5-8,15,17,21,24,28H,3-4,9-14,16,18-19H2,1-2H3
• InChIKey: IXHNNUBXJLSCLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-{[(3-{2-azabicyclo[2.2.1]hept-5-en-2-yl}propyl)amino]methyl}-6-methylquinolin-2-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(3-{[(3-{2-azabicyclo[2.2.1]hept-5-en-2-yl}propyl)amino]methyl}-6-methylquinolin-2-yl)piperazine-1-carboxylate
• 别名: ethyl 4-[3-({[3-(2-azabicyclo[2.2.1]hept-5-en-2-yl)propyl]amino}methyl)-6-methyl-2-quinolinyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5288218
• LogD (pH = 7.4): 1.1967852
• Log P: 3.6294484
• 摩尔折射率: 138.1034 cm^3
• 极化性: 53.685913 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.29
• LOG S: -5.45
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 7