2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]pyridine-3-carboxamide

• ChemBase ID: 761757
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: N1(c2c(C(=O)N)cccn2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)c1ncccc1C(=O)N
• InChI: InChI=1S/C19H22N4O3/c1-12(24)22-17-11-23(19-15(18(20)25)4-3-9-21-19)10-16(17)13-5-7-14(26-2)8-6-13/h3-9,16-17H,10-11H2,1-2H3,(H2,20,25)(H,22,24)/t16-,17+/m0/s1
• InChIKey: CEZCQSJUNJNBTL-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]pyridine-3-carboxamide
• Synonyms: 2-[(3S*,4R*)-3-(acetylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.726392
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5906805
• LogD (pH = 7.4): 0.7320717
• Log P: 0.734236
• Molar Refractivity: 98.6564 cm^3
• Polarizability: 37.06279 Å^3
• Polar Surface Area: 97.55 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: 1.56
• LOG S: -3.12
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 5