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

• ChemBase ID: 741760
• Molecular Formular: C22H22N2O2
• Molecular Mass: 346.42228
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,7,8-trimethylquinoline-4-carboxamide
• IUPAC Traditional name: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,7,8-trimethylquinoline-4-carboxamide
• Synonyms: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,7,8-trimethyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.324594
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5474672
• LogD (pH = 7.4): 3.5570993
• Log P: 3.5572236
• Molar Refractivity: 102.1832 cm^3
• Polarizability: 40.09756 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.38
• LOG S: -4.61
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2