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

• ChemBase ID: 363097
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2cnccc2)C1)C1CCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C1CCCC1)NC(=O)c1cccnc1)CC
• InChI: InChI=1S/C20H30N4O2/c1-3-23(4-2)20(26)18-12-16(14-24(18)17-9-5-6-10-17)22-19(25)15-8-7-11-21-13-15/h7-8,11,13,16-18H,3-6,9-10,12,14H2,1-2H3,(H,22,25)/t16-,18-/m0/s1
• InChIKey: ZMKSZAGMAALGHJ-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.930042
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0821886
• LogD (pH = 7.4): 0.6509248
• Log P: 1.195403
• Molar Refractivity: 101.8178 cm^3
• Polarizability: 39.32573 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: 1.43
• LOG S: -3.04
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6