(3R)-1-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)pyrrolidin-3-ol

• ChemBase ID: 757485
• Molecular Formular: C17H25NO3
• Molecular Mass: 291.3853
• Monoisotopic Mass: 291.18344367
• SMILES: N1(Cc2cc(c(cc2)OCC=C(C)C)OC)C[C@@H](CC1)O
• Canonical SMILES: COc1cc(ccc1OCC=C(C)C)CN1CC[C@H](C1)O
• InChI: InChI=1S/C17H25NO3/c1-13(2)7-9-21-16-5-4-14(10-17(16)20-3)11-18-8-6-15(19)12-18/h4-5,7,10,15,19H,6,8-9,11-12H2,1-3H3/t15-/m1/s1
• InChIKey: COVQTHSSVCHMIK-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)pyrrolidin-3-ol
• IUPAC Traditional name: (3R)-1-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)pyrrolidin-3-ol
• Synonyms: (3R)-1-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzyl}pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.846681
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.25055245
• LogD (pH = 7.4): 1.5138333
• Log P: 2.218646
• Molar Refractivity: 85.5042 cm^3
• Polarizability: 33.11053 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.41
• LOG S: -2.38
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 6