ethyl 1-(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)-5-[({spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}amino)methyl]-1H-pyrazole-4-carboxylate

• ChemBase编号: 667832
• 分子式: C27H30N4O3
• 平均质量: 458.5521
• 单一同位素质量: 458.23179084
• SMILES: n1(c2cc(=O)n(c3c2cccc3)C)c(c(cn1)C(=O)OCC)CNCC1C2C3(CC3)C(C=C2)C1
• Canonical SMILES: CCOC(=O)c1cnn(c1CNCC1CC2C3(C1C=C2)CC3)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C27H30N4O3/c1-3-34-26(33)20-15-29-31(23-13-25(32)30(2)22-7-5-4-6-19(22)23)24(20)16-28-14-17-12-18-8-9-21(17)27(18)10-11-27/h4-9,13,15,17-18,21,28H,3,10-12,14,16H2,1-2H3
• InChIKey: FFKNXJYLZZEONW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)-5-[({spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}amino)methyl]-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[({spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}amino)methyl]pyrazole-4-carboxylate
• 别名: ethyl 1-(1-methyl-2-oxo-1,2-dihydro-4-quinolinyl)-5-{[(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)amino]methyl}-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18433596
• LogD (pH = 7.4): 1.5339026
• Log P: 2.4771256
• 摩尔折射率: 143.664 cm^3
• 极化性: 50.01062 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.03
• LOG S: -5.66
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 6