(2R,6S)-2,6-dimethyl-N-[3-(1H-pyrazol-5-yl)phenyl]morpholine-4-carboxamide

• ChemBase ID: 644010
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: N1(C(=O)Nc2cc(c3[nH]ncc3)ccc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)Nc1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C16H20N4O2/c1-11-9-20(10-12(2)22-11)16(21)18-14-5-3-4-13(8-14)15-6-7-17-19-15/h3-8,11-12H,9-10H2,1-2H3,(H,17,19)(H,18,21)/t11-,12+
• InChIKey: BRBUWRIBTXGIIJ-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6S)-2,6-dimethyl-N-[3-(1H-pyrazol-5-yl)phenyl]morpholine-4-carboxamide
• IUPAC Traditional name: (2R,6S)-2,6-dimethyl-N-[3-(2H-pyrazol-3-yl)phenyl]morpholine-4-carboxamide
• Synonyms: (2R*,6S*)-2,6-dimethyl-N-[3-(1H-pyrazol-5-yl)phenyl]morpholine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.913628
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8106657
• LogD (pH = 7.4): 1.810808
• Log P: 1.8108228
• Molar Refractivity: 86.0043 cm^3
• Polarizability: 33.259148 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.35
• LOG S: -2.54
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 2