N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,7,8-trimethylquinoline-4-carboxamide

• ChemBase编号: 741760
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: c12c(c(C(=O)N[C@@H]3c4c(C[C@H]3O)cccc4)cc(n1)C)ccc(c2C)C
• Canonical SMILES: O[C@@H]1Cc2c([C@H]1NC(=O)c1cc(C)nc3c1ccc(c3C)C)cccc2
• InChI: InChI=1S/C22H22N2O2/c1-12-8-9-17-18(10-13(2)23-20(17)14(12)3)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: VMAXVFTUNWPBAS-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]-2,7,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,7,8-trimethylquinoline-4-carboxamide
• 别名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,7,8-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.324594
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5474672
• LogD (pH = 7.4): 3.5570993
• Log P: 3.5572236
• 摩尔折射率: 102.1832 cm^3
• 极化性: 40.09756 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

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