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

• ChemBase ID: 444800
• Molecular Formular: C20H29FN4O2
• Molecular Mass: 376.4682632
• Monoisotopic Mass: 376.22745441
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2cc(F)cnc2)C1)C1CCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCCC1)NC(=O)c1cncc(c1)F)CC
• InChI: InChI=1S/C20H29FN4O2/c1-3-24(4-2)20(27)18-10-16(13-25(18)17-7-5-6-8-17)23-19(26)14-9-15(21)12-22-11-14/h9,11-12,16-18H,3-8,10,13H2,1-2H3,(H,23,26)/t16-,18+/m1/s1
• InChIKey: DKLOSCUHXSATQB-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.335135
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.877519
• LogD (pH = 7.4): 0.837618
• Log P: 1.338105
• Molar Refractivity: 102.0342 cm^3
• Polarizability: 39.018776 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: 1.72
• LOG S: -3.41
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6