3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-2-(4-methoxyphenyl)-7-methylquinoline

• ChemBase ID: 684050
• Molecular Formular: C24H28N2O2
• Molecular Mass: 376.49132
• Monoisotopic Mass: 376.21507815
• SMILES: n1c(c(CN2[C@@H](COC)CCC2)cc2c1cc(cc2)C)c1ccc(cc1)OC
• Canonical SMILES: COC[C@H]1CCCN1Cc1cc2ccc(cc2nc1c1ccc(cc1)OC)C
• InChI: InChI=1S/C24H28N2O2/c1-17-6-7-19-14-20(15-26-12-4-5-21(26)16-27-2)24(25-23(19)13-17)18-8-10-22(28-3)11-9-18/h6-11,13-14,21H,4-5,12,15-16H2,1-3H3/t21-/m1/s1
• InChIKey: DHDVEYPDBNFLJA-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-2-(4-methoxyphenyl)-7-methylquinoline
• IUPAC Traditional name: 3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-2-(4-methoxyphenyl)-7-methylquinoline
• Synonyms: 3-{[(2R)-2-(methoxymethyl)-1-pyrrolidinyl]methyl}-2-(4-methoxyphenyl)-7-methylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5028343
• LogD (pH = 7.4): 2.8138459
• Log P: 4.879712
• Molar Refractivity: 113.0453 cm^3
• Polarizability: 46.6771 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.8
• LOG S: -4.18
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 6