4-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-1,3-oxazole-5-carboxamide

• ChemBase ID: 821055
• Molecular Formular: C17H27N3O3
• Molecular Mass: 321.41458
• Monoisotopic Mass: 321.20524174
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)C2CCOCC2)C(C)C)c(nco1)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1ocnc1C)C1CCOCC1)C
• InChI: InChI=1S/C17H27N3O3/c1-11(2)14-8-20(13-4-6-22-7-5-13)9-15(14)19-17(21)16-12(3)18-10-23-16/h10-11,13-15H,4-9H2,1-3H3,(H,19,21)/t14-,15+/m1/s1
• InChIKey: YWTSSDOBYJNZOM-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-1,3-oxazole-5-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-isopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide
• Synonyms: N-[(3R*,4S*)-4-isopropyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-4-methyl-1,3-oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.192933
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0744183
• LogD (pH = 7.4): -1.53786
• Log P: 0.17976865
• Molar Refractivity: 87.8387 cm^3
• Polarizability: 33.805294 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 2.41
• LOG S: -3.6