N-[(3R,4S)-1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-hydroxyacetamide

• ChemBase ID: 428304
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: c1(cc(no1)CN1C[C@@H]([C@@H](NC(=O)CO)C1)C(C)C)C1CC1
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C16H25N3O3/c1-10(2)13-7-19(8-14(13)17-16(21)9-20)6-12-5-15(22-18-12)11-3-4-11/h5,10-11,13-14,20H,3-4,6-9H2,1-2H3,(H,17,21)/t13-,14+/m1/s1
• InChIKey: QUAPZACVQJROJA-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-hydroxyacetamide
• IUPAC Traditional name: N-[(3R,4S)-1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-4-isopropylpyrrolidin-3-yl]-2-hydroxyacetamide
• Synonyms: N-{(3R*,4S*)-1-[(5-cyclopropyl-3-isoxazolyl)methyl]-4-isopropyl-3-pyrrolidinyl}-2-hydroxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.41095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1892954
• LogD (pH = 7.4): 0.19378959
• Log P: 0.34771845
• Molar Refractivity: 83.092 cm^3
• Polarizability: 32.101254 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.6
• LOG S: -1.95
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 6