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

• ChemBase ID: 447322
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2cnc(cc2)C)C1)C1CCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C1CCCC1)NC(=O)c1ccc(nc1)C)CC
• InChI: InChI=1S/C21H32N4O2/c1-4-24(5-2)21(27)19-12-17(14-25(19)18-8-6-7-9-18)23-20(26)16-11-10-15(3)22-13-16/h10-11,13,17-19H,4-9,12,14H2,1-3H3,(H,23,26)/t17-,19-/m0/s1
• InChIKey: RBULGIGRMYLEGR-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.233737
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9867844
• LogD (pH = 7.4): 0.76601845
• Log P: 1.3267732
• Molar Refractivity: 106.4093 cm^3
• Polarizability: 41.089645 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.89
• LOG S: -3.53
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6