{[2-(4-ethylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}({spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl})amine

• ChemBase编号: 447785
• 分子式: C27H36N4O
• 平均质量: 432.60094
• 单一同位素质量: 432.28891179
• SMILES: C12(C3C=CC2CC3CNCc2c(nc3c(c2)ccc(c3)OC)N2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)c1nc2cc(OC)ccc2cc1CNCC1CC2C3(C1C=C2)CC3
• InChI: InChI=1S/C27H36N4O/c1-3-30-10-12-31(13-11-30)26-21(14-19-4-6-23(32-2)16-25(19)29-26)18-28-17-20-15-22-5-7-24(20)27(22)8-9-27/h4-7,14,16,20,22,24,28H,3,8-13,15,17-18H2,1-2H3
• InChIKey: OCPALHIOOXFLIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-ethylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}({spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl})amine
• IUPAC传统名: {[2-(4-ethylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}({spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl})amine
• 别名: 1-[2-(4-ethyl-1-piperazinyl)-7-methoxy-3-quinolinyl]-N-(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5137037
• LogD (pH = 7.4): 1.21929
• Log P: 3.9794526
• 摩尔折射率: 132.0084 cm^3
• 极化性: 51.850067 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: 4.8
• LOG S: -4.66
• 极化表面积: 40.63 Å^2
• 可自由旋转的化学键: 5