N-[(3S,5S)-1-cyclopentanecarbonyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-6-methylpyridine-3-carboxamide

• ChemBase ID: 428573
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: N1(C(=O)C2CCCC2)[C@H](C(=O)NCC)C[C@H](NC(=O)c2cnc(cc2)C)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)C1CCCC1)NC(=O)c1ccc(nc1)C
• InChI: InChI=1S/C20H28N4O3/c1-3-21-19(26)17-10-16(12-24(17)20(27)14-6-4-5-7-14)23-18(25)15-9-8-13(2)22-11-15/h8-9,11,14,16-17H,3-7,10,12H2,1-2H3,(H,21,26)(H,23,25)/t16-,17-/m0/s1
• InChIKey: JFNFGEAGMYMIMV-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-1-cyclopentanecarbonyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-6-methylpyridine-3-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-1-cyclopentanecarbonyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-6-methylpyridine-3-carboxamide
• Synonyms: N-{(3S,5S)-1-(cyclopentylcarbonyl)-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}-6-methylnicotinamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1758175
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2580423
• LogD (pH = 7.4): 0.28703177
• Log P: 0.2874152
• Molar Refractivity: 101.2232 cm^3
• Polarizability: 38.962315 Å^3
• Polar Surface Area: 91.4 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: 1.06
• LOG S: -2.82
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5