4-[(2S)-1-{[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidine-2-carbonyl]morpholine

• ChemBase ID: 713951
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: C(=O)([C@H]1N(Cc2c(n3nccc3)c(cc(c2)C)C)CCC1)N1CCOCC1
• Canonical SMILES: Cc1cc(CN2CCC[C@H]2C(=O)N2CCOCC2)c(c(c1)C)n1cccn1
• InChI: InChI=1S/C21H28N4O2/c1-16-13-17(2)20(25-8-4-6-22-25)18(14-16)15-24-7-3-5-19(24)21(26)23-9-11-27-12-10-23/h4,6,8,13-14,19H,3,5,7,9-12,15H2,1-2H3/t19-/m0/s1
• InChIKey: ARPSCHRBIJZYFT-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S)-1-{[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidine-2-carbonyl]morpholine
• IUPAC Traditional name: 4-[(2S)-1-{[3,5-dimethyl-2-(pyrazol-1-yl)phenyl]methyl}pyrrolidine-2-carbonyl]morpholine
• Synonyms: 4-{1-[3,5-dimethyl-2-(1H-pyrazol-1-yl)benzyl]-L-prolyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.13042898
• LogD (pH = 7.4): 1.643217
• Log P: 2.54495
• Molar Refractivity: 107.1058 cm^3
• Polarizability: 41.313736 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.13
• LOG S: -3.71
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4