N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]pyridine-2-carboxamide

• ChemBase ID: 757455
• Molecular Formular: C20H23FN4O2
• Molecular Mass: 370.4206232
• Monoisotopic Mass: 370.18050422
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2ncccc2)C1)Cc1ccc(F)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)F)NC(=O)c1ccccn1
• InChI: InChI=1S/C20H23FN4O2/c1-2-22-20(27)18-11-16(24-19(26)17-5-3-4-10-23-17)13-25(18)12-14-6-8-15(21)9-7-14/h3-10,16,18H,2,11-13H2,1H3,(H,22,27)(H,24,26)/t16-,18+/m1/s1
• InChIKey: VFELNKPEVWBYJN-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]pyridine-2-carboxamide
• Synonyms: N-[(3R,5S)-5-[(ethylamino)carbonyl]-1-(4-fluorobenzyl)pyrrolidin-3-yl]pyridine-2-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.270413
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8784302
• LogD (pH = 7.4): 1.4954771
• Log P: 1.5132425
• Molar Refractivity: 100.2163 cm^3
• Polarizability: 38.27865 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.51
• LOG S: -2.34
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6