3-(3,4-dimethylphenyl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one

• ChemBase ID: 514889
• Molecular Formular: C17H25NO2
• Molecular Mass: 275.3859
• Monoisotopic Mass: 275.18852905
• SMILES: N1(C(=O)CCc2cc(c(cc2)C)C)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)CCc1ccc(c(c1)C)C
• InChI: InChI=1S/C17H25NO2/c1-12-5-6-15(9-13(12)2)7-8-16(19)18-10-14(3)17(4,20)11-18/h5-6,9,14,20H,7-8,10-11H2,1-4H3/t14-,17+/m1/s1
• InChIKey: GWCHZJSVCWYUDO-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethylphenyl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(3,4-dimethylphenyl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one
• Synonyms: (3R*,4R*)-1-[3-(3,4-dimethylphenyl)propanoyl]-3,4-dimethylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.369442
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.740815
• LogD (pH = 7.4): 2.7408152
• Log P: 2.7408152
• Molar Refractivity: 81.5781 cm^3
• Polarizability: 31.529205 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.77
• LOG S: -3.57
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3