N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 378910
• Molecular Formular: C18H28N4O4
• Molecular Mass: 364.43932
• Monoisotopic Mass: 364.2110554
• SMILES: c1(c(c(on1)C)CO)C(=O)N[C@H]1C[C@H](N(C1)CC=C(C)C)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC=C(C)C)NC(=O)c1noc(c1CO)C
• InChI: InChI=1S/C18H28N4O4/c1-5-19-17(24)15-8-13(9-22(15)7-6-11(2)3)20-18(25)16-14(10-23)12(4)26-21-16/h6,13,15,23H,5,7-10H2,1-4H3,(H,19,24)(H,20,25)/t13-,15-/m0/s1
• InChIKey: OFTQBMFMFDZWCK-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• Synonyms: (4S)-N-ethyl-4-({[4-(hydroxymethyl)-5-methylisoxazol-3-yl]carbonyl}amino)-1-(3-methylbut-2-en-1-yl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.378404
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.9547115
• LogD (pH = 7.4): -0.022385946
• Log P: 0.021742938
• Molar Refractivity: 100.07 cm^3
• Polarizability: 37.301754 Å^3
• Polar Surface Area: 107.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.01
• LOG S: -2.31
• Polar Surface Area: 107.7 Å^2
• Rotatable Bonds: 7