[(2S,4R)-4-(dimethylamino)-1-[2-(pyridin-3-yl)quinoline-4-carbonyl]pyrrolidin-2-yl]methanol

• ChemBase ID: 682115
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: N1(C(=O)c2cc(nc3c2cccc3)c2cnccc2)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)c1cc(nc2c1cccc2)c1cccnc1)N(C)C
• InChI: InChI=1S/C22H24N4O2/c1-25(2)16-10-17(14-27)26(13-16)22(28)19-11-21(15-6-5-9-23-12-15)24-20-8-4-3-7-18(19)20/h3-9,11-12,16-17,27H,10,13-14H2,1-2H3/t16-,17+/m1/s1
• InChIKey: RLNDKFSRJIRASD-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4R)-4-(dimethylamino)-1-[2-(pyridin-3-yl)quinoline-4-carbonyl]pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S,4R)-4-(dimethylamino)-1-[2-(pyridin-3-yl)quinoline-4-carbonyl]pyrrolidin-2-yl]methanol
• Synonyms: {(2S,4R)-4-(dimethylamino)-1-[(2-pyridin-3-ylquinolin-4-yl)carbonyl]pyrrolidin-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.090992
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3172516
• LogD (pH = 7.4): 0.4571331
• Log P: 1.5808076
• Molar Refractivity: 108.0066 cm^3
• Polarizability: 44.185806 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.67
• LOG S: -3.37
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4