N-[(3S,4R)-1-(5-phenyl-1,2-oxazole-3-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 377089
• Molecular Formular: C18H23N3O4S
• Molecular Mass: 377.45792
• Monoisotopic Mass: 377.14092723
• SMILES: c1(C(=O)N2C[C@H]([C@H](NS(=O)(=O)C)C2)C(C)C)noc(c1)c1ccccc1
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C18H23N3O4S/c1-12(2)14-10-21(11-16(14)20-26(3,23)24)18(22)15-9-17(25-19-15)13-7-5-4-6-8-13/h4-9,12,14,16,20H,10-11H2,1-3H3/t14-,16+/m0/s1
• InChIKey: IBGZHXSIQSHKEU-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(5-phenyl-1,2-oxazole-3-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-4-isopropyl-1-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-4-isopropyl-1-[(5-phenyl-3-isoxazolyl)carbonyl]-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.399273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2648704
• LogD (pH = 7.4): 1.26449
• Log P: 1.2648753
• Molar Refractivity: 98.1407 cm^3
• Polarizability: 39.441837 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.51
• LOG S: -2.39
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4