ethyl 4-{6-methyl-3-[({spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}amino)methyl]quinolin-2-yl}piperazine-1-carboxylate

• ChemBase编号: 457114
• 分子式: C28H36N4O2
• 平均质量: 460.61104
• 单一同位素质量: 460.28382641
• SMILES: C12(C3C=CC2CC3CNCc2c(nc3c(c2)cc(cc3)C)N2CCN(C(=O)OCC)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2ccc(cc2cc1CNCC1CC2C3(C1C=C2)CC3)C
• InChI: InChI=1S/C28H36N4O2/c1-3-34-27(33)32-12-10-31(11-13-32)26-22(15-20-14-19(2)4-7-25(20)30-26)18-29-17-21-16-23-5-6-24(21)28(23)8-9-28/h4-7,14-15,21,23-24,29H,3,8-13,16-18H2,1-2H3
• InChIKey: UXCKRVUMIFVTBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{6-methyl-3-[({spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}amino)methyl]quinolin-2-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{6-methyl-3-[({spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}amino)methyl]quinolin-2-yl}piperazine-1-carboxylate
• 别名: ethyl 4-(6-methyl-3-{[(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)amino]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): 1.2917825
• LogD (pH = 7.4): 2.298702
• Log P: 4.496731
• 摩尔折射率: 136.4812 cm^3
• 极化性: 53.272007 Å^3
• 极化表面积: 57.7 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: 5.24
• LOG S: -7.52
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5