ethyl 4-(3-{[(adamantan-1-yl)amino]methyl}-6-methylquinolin-2-yl)piperazine-1-carboxylate

• ChemBase编号: 322109
• 分子式: C28H38N4O2
• 平均质量: 462.62692
• 单一同位素质量: 462.29947648
• SMILES: c1(nc2c(cc1CNC13CC4CC(C1)CC(C3)C4)cc(cc2)C)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2ccc(cc2cc1CNC12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C28H38N4O2/c1-3-34-27(33)32-8-6-31(7-9-32)26-24(14-23-10-19(2)4-5-25(23)30-26)18-29-28-15-20-11-21(16-28)13-22(12-20)17-28/h4-5,10,14,20-22,29H,3,6-9,11-13,15-18H2,1-2H3
• InChIKey: USLMXEFYRJZAGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-{[(adamantan-1-yl)amino]methyl}-6-methylquinolin-2-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{3-[(adamantan-1-ylamino)methyl]-6-methylquinolin-2-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{3-[(1-adamantylamino)methyl]-6-methyl-2-quinolinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.828343
• LogD (pH = 7.4): 2.7251945
• Log P: 5.0466914
• 摩尔折射率: 135.3209 cm^3
• 极化性: 53.509964 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.66
• LOG S: -7.24
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4