N-[(2R,4R,6S)-2-(propan-2-yl)-6-[3-(1H-pyrazol-1-ylmethyl)phenyl]oxan-4-yl]acetamide

• ChemBase ID: 838779
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: O1[C@@H](C[C@@H](C[C@@H]1C(C)C)NC(=O)C)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1cccc(c1)Cn1cccn1)C(C)C
• InChI: InChI=1S/C20H27N3O2/c1-14(2)19-11-18(22-15(3)24)12-20(25-19)17-7-4-6-16(10-17)13-23-9-5-8-21-23/h4-10,14,18-20H,11-13H2,1-3H3,(H,22,24)/t18-,19-,20+/m1/s1
• InChIKey: JJLHPRNWMOHMAU-AQNXPRMDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,4R,6S)-2-(propan-2-yl)-6-[3-(1H-pyrazol-1-ylmethyl)phenyl]oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2R,4R,6S)-2-isopropyl-6-[3-(pyrazol-1-ylmethyl)phenyl]oxan-4-yl]acetamide
• Synonyms: N-{(2R*,4R*,6S*)-2-isopropyl-6-[3-(1H-pyrazol-1-ylmethyl)phenyl]tetrahydro-2H-pyran-4-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.571119
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3950942
• LogD (pH = 7.4): 2.395216
• Log P: 2.3952174
• Molar Refractivity: 109.0513 cm^3
• Polarizability: 38.069794 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.44
• LOG S: -2.92
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5