N-[(3S,5S)-1-(cyclopropylmethyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 833966
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N[C@H]1C[C@H](N(C1)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC1CC1)NC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C19H28N4O3/c1-4-20-17(24)15-8-14(10-23(15)9-13-5-6-13)22-19(26)16-11(2)7-12(3)21-18(16)25/h7,13-15H,4-6,8-10H2,1-3H3,(H,20,24)(H,21,25)(H,22,26)/t14-,15-/m0/s1
• InChIKey: VKRRSLQPTBHHJZ-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-1-(cyclopropylmethyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-1-(cyclopropylmethyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-{(3S,5S)-1-(cyclopropylmethyl)-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.034971
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.394796
• LogD (pH = 7.4): -0.72585195
• Log P: -0.3228229
• Molar Refractivity: 100.7647 cm^3
• Polarizability: 38.2284 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.35
• LOG S: -2.84
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 6