N-[(3S,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]pyridine-2-carboxamide

• ChemBase ID: 523514
• 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)c2ncccc2)C1)C1CCOCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1ccccn1)CC
• InChI: InChI=1S/C20H30N4O3/c1-3-23(4-2)20(26)18-13-15(14-24(18)16-8-11-27-12-9-16)22-19(25)17-7-5-6-10-21-17/h5-7,10,15-16,18H,3-4,8-9,11-14H2,1-2H3,(H,22,25)/t15-,18-/m0/s1
• InChIKey: YVKJKMUJTKRSNW-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.667274
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9329334
• LogD (pH = 7.4): -0.24678017
• Log P: 0.18773758
• Molar Refractivity: 103.5081 cm^3
• Polarizability: 40.037277 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: 1.56
• LOG S: -3.26
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6