N-[(3S,4R)-1-(2-hydroxypyridine-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 509443
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: N1(C(=O)c2c(nccc2)O)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1cccnc1O
• InChI: InChI=1S/C19H21N3O3/c1-12-5-7-14(8-6-12)16-10-22(11-17(16)21-13(2)23)19(25)15-4-3-9-20-18(15)24/h3-9,16-17H,10-11H2,1-2H3,(H,20,24)(H,21,23)/t16-,17+/m0/s1
• InChIKey: BZEQIFLZWAJVEQ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(2-hydroxypyridine-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(2-hydroxypyridine-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-[(2-hydroxy-3-pyridinyl)carbonyl]-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.016235
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.09104
• LogD (pH = 7.4): 2.0900364
• Log P: 2.0910716
• Molar Refractivity: 94.5801 cm^3
• Polarizability: 35.77244 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.18
• LOG S: -3.14
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 3