2-({[(1S,2R)-2-(hydroxymethyl)cyclopentyl]amino}methyl)-5,8-dimethylquinolin-4-ol

• ChemBase ID: 598436
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: c12c(c(cc(n1)CN[C@@H]1[C@H](CO)CCC1)O)c(ccc2C)C
• Canonical SMILES: OC[C@@H]1CCC[C@@H]1NCc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C18H24N2O2/c1-11-6-7-12(2)18-17(11)16(22)8-14(20-18)9-19-15-5-3-4-13(15)10-21/h6-8,13,15,19,21H,3-5,9-10H2,1-2H3,(H,20,22)/t13-,15-/m0/s1
• InChIKey: VCIGODHGXQPHJP-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(1S,2R)-2-(hydroxymethyl)cyclopentyl]amino}methyl)-5,8-dimethylquinolin-4-ol
• IUPAC Traditional name: 2-({[(1S,2R)-2-(hydroxymethyl)cyclopentyl]amino}methyl)-5,8-dimethylquinolin-4-ol
• Synonyms: 2-({[(1S*,2R*)-2-(hydroxymethyl)cyclopentyl]amino}methyl)-5,8-dimethylquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.4466095
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.14749636
• LogD (pH = 7.4): 1.8552401
• Log P: 2.8185515
• Molar Refractivity: 87.4831 cm^3
• Polarizability: 35.40211 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.95
• LOG S: -2.9
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 4