[(3R,4R)-1-(5-phenyl-1,2-oxazole-4-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 446504
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCC2)c(onc1)c1ccccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1cnoc1c1ccccc1
• InChI: InChI=1S/C21H27N3O3/c25-15-18-14-24(13-17(18)12-23-9-5-2-6-10-23)21(26)19-11-22-27-20(19)16-7-3-1-4-8-16/h1,3-4,7-8,11,17-18,25H,2,5-6,9-10,12-15H2/t17-,18-/m1/s1
• InChIKey: XRPBSFMWAVQZCB-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(5-phenyl-1,2-oxazole-4-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(5-phenyl-1,2-oxazole-4-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-[(5-phenylisoxazol-4-yl)carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Polarizability: 41.05193 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.417324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1829584
• LogD (pH = 7.4): -0.69585997
• Log P: 1.1076221
• Molar Refractivity: 105.3983 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 0.12
• LOG S: -3.31