N-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]acetamide

• ChemBase ID: 341282
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: N1(C(=O)c2cc(ncc2)NC)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: CNc1nccc(c1)C(=O)N1C[C@H]([C@@H](C1)c1ccc(cc1)OC)NC(=O)C
• InChI: InChI=1S/C20H24N4O3/c1-13(25)23-18-12-24(20(26)15-8-9-22-19(10-15)21-2)11-17(18)14-4-6-16(27-3)7-5-14/h4-10,17-18H,11-12H2,1-3H3,(H,21,22)(H,23,25)/t17-,18+/m0/s1
• InChIKey: UGIIUMOCWARJQG-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-4-(4-methoxyphenyl)-1-[2-(methylamino)isonicotinoyl]pyrrolidin-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.186777
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.45780754
• LogD (pH = 7.4): 0.5450789
• Log P: 0.5463224
• Molar Refractivity: 104.215 cm^3
• Polarizability: 38.89858 Å^3
• Polar Surface Area: 83.56 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: 0.87
• LOG S: -2.63
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5