N-[(3S,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase ID: 544542
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2cnccc2)C1)C1CCOCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1cccnc1)CC
• InChI: InChI=1S/C20H30N4O3/c1-3-23(4-2)20(26)18-12-16(14-24(18)17-7-10-27-11-8-17)22-19(25)15-6-5-9-21-13-15/h5-6,9,13,16-18H,3-4,7-8,10-12,14H2,1-2H3,(H,22,25)/t16-,18-/m0/s1
• InChIKey: WOBBSAFUXBSDQW-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]pyridine-3-carboxamide
• Synonyms: N-[(3S,5S)-5-[(diethylamino)carbonyl]-1-(tetrahydro-2H-pyran-4-yl)pyrrolidin-3-yl]nicotinamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.930042
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3551896
• LogD (pH = 7.4): -0.65527004
• Log P: -0.19811274
• Molar Refractivity: 103.8801 cm^3
• Polarizability: 40.03242 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.78
• LOG S: -3.45
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6