2-ethyl-N-[(3R,5S)-5-(ethylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]pyridine-4-carboxamide

• ChemBase ID: 770105
• Molecular Formular: C18H26N4O3S
• Molecular Mass: 378.48904
• Monoisotopic Mass: 378.17256171
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2cc(ncc2)CC)C1)C(=O)CSC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)CSC)NC(=O)c1ccnc(c1)CC
• InChI: InChI=1S/C18H26N4O3S/c1-4-13-8-12(6-7-20-13)17(24)21-14-9-15(18(25)19-5-2)22(10-14)16(23)11-26-3/h6-8,14-15H,4-5,9-11H2,1-3H3,(H,19,25)(H,21,24)/t14-,15+/m1/s1
• InChIKey: PIBFHCHUOSJYJO-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-[(3R,5S)-5-(ethylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]pyridine-4-carboxamide
• IUPAC Traditional name: 2-ethyl-N-[(3R,5S)-5-(ethylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]pyridine-4-carboxamide
• Synonyms: 2-ethyl-N-{(3R,5S)-5-[(ethylamino)carbonyl]-1-[(methylthio)acetyl]pyrrolidin-3-yl}isonicotinamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.259947
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.07833182
• LogD (pH = 7.4): -0.06754731
• Log P: -0.067407876
• Molar Refractivity: 101.7291 cm^3
• Polarizability: 39.079144 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.49
• LOG S: -2.38
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 7