N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,6,8-trimethylquinoline-4-carboxamide

• ChemBase编号: 734911
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: C(=O)(c1c2c(nc(c1)C)c(cc(c2)C)C)N[C@@H]1c2c(C[C@H]1O)cccc2
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)N[C@H]1[C@H](O)Cc2c1cccc2
• InChI: InChI=1S/C22H22N2O2/c1-12-8-13(2)20-17(9-12)18(10-14(3)23-20)22(26)24-21-16-7-5-4-6-15(16)11-19(21)25/h4-10,19,21,25H,11H2,1-3H3,(H,24,26)/t19-,21-/m1/s1
• InChIKey: GNGFLPDRNFOJKI-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,6,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,6,8-trimethylquinoline-4-carboxamide
• 别名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,6,8-trimethyl-4-quinolinecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 2
• Log P: 3.38
• LOG S: -4.61

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.331087
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5518553
• LogD (pH = 7.4): 3.5571554
• Log P: 3.5572236
• 摩尔折射率: 102.1832 cm^3
• 极化性: 40.097767 Å^3
• 极化表面积: 62.22 Å^2