[(3R,4R)-1-(6,8-dimethylquinolin-4-yl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase ID: 559493
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: N1(c2c3c(c(cc(c3)C)C)ncc2)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C[C@@H]1CN(C[C@@H]1CO)c1ccnc2c1cc(C)cc2C
• InChI: InChI=1S/C23H33N3O2/c1-16-9-17(2)23-21(10-16)22(3-6-24-23)26-12-19(20(13-26)15-28)11-25-7-4-18(14-27)5-8-25/h3,6,9-10,18-20,27-28H,4-5,7-8,11-15H2,1-2H3/t19-,20-/m1/s1
• InChIKey: BNJJXRLRTDFYPV-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(6,8-dimethylquinolin-4-yl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(6,8-dimethylquinolin-4-yl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• Synonyms: ((3R*,4R*)-1-(6,8-dimethylquinolin-4-yl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.140593
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.548236
• LogD (pH = 7.4): -0.5633567
• Log P: 2.0986934
• Molar Refractivity: 114.9034 cm^3
• Polarizability: 45.029892 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.1
• LOG S: -2.78
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 5