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

• ChemBase ID: 359940
• 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)c(noc1)c1ccccc1
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1conc1c1ccccc1)C
• InChI: InChI=1S/C18H23N3O4S/c1-12(2)14-9-21(10-16(14)20-26(3,23)24)18(22)15-11-25-19-17(15)13-7-5-4-6-8-13/h4-8,11-12,14,16,20H,9-10H2,1-3H3/t14-,16+/m0/s1
• InChIKey: ZNFULAWOLIVUHT-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.399707
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3448691
• LogD (pH = 7.4): 1.3444893
• Log P: 1.3448741
• Molar Refractivity: 98.2632 cm^3
• Polarizability: 39.43597 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: -0.1
• LOG S: -3.18
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4