(2S)-1-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)pyrrolidine-2-carboxamide

• ChemBase ID: 663767
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: N1([C@H](C(=O)N)CCC1)Cc1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)CN1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C16H22N2O2/c1-12(2)11-20-14-6-3-5-13(9-14)10-18-8-4-7-15(18)16(17)19/h3,5-6,9,15H,1,4,7-8,10-11H2,2H3,(H2,17,19)/t15-/m0/s1
• InChIKey: RVBOOQJMCCSNLH-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)pyrrolidine-2-carboxamide
• Synonyms: (2S)-1-{3-[(2-methylprop-2-en-1-yl)oxy]benzyl}pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.89232
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.11067922
• LogD (pH = 7.4): 1.7116277
• Log P: 2.020377
• Molar Refractivity: 79.7017 cm^3
• Polarizability: 31.182102 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.54
• LOG S: -3.37
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 6