2-({[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}methyl)-6-methylquinolin-4-ol

• ChemBase编号: 650897
• 分子式: C20H20N2O2
• 平均质量: 320.385
• 单一同位素质量: 320.15247789
• SMILES: c12c(nc(cc1O)CN[C@@H]1c3c(C[C@@H]1O)cccc3)ccc(c2)C
• Canonical SMILES: O[C@H]1Cc2c([C@H]1NCc1cc(O)c3c(n1)ccc(c3)C)cccc2
• InChI: InChI=1S/C20H20N2O2/c1-12-6-7-17-16(8-12)18(23)10-14(22-17)11-21-20-15-5-3-2-4-13(15)9-19(20)24/h2-8,10,19-21,24H,9,11H2,1H3,(H,22,23)/t19-,20+/m0/s1
• InChIKey: VRRKNJKZEPEFJI-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}methyl)-6-methylquinolin-4-ol
• IUPAC传统名: 2-({[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}methyl)-6-methylquinolin-4-ol
• 别名: 2-({[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}methyl)-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.253826
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4206886
• LogD (pH = 7.4): 2.9322164
• Log P: 3.174371
• 摩尔折射率: 93.2821 cm^3
• 极化性: 37.6404 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.37
• LOG S: -3.41
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3