(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}pyrrolidin-3-amine

• ChemBase ID: 690515
• Molecular Formular: C21H32N4
• Molecular Mass: 340.50558
• Monoisotopic Mass: 340.26269704
• SMILES: n1(c(CN2C[C@H]([C@@H](C2)N(C)C)c2ccc(cc2)C)cnc1)CC(C)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1cncn1CC(C)C
• InChI: InChI=1S/C21H32N4/c1-16(2)11-25-15-22-10-19(25)12-24-13-20(21(14-24)23(4)5)18-8-6-17(3)7-9-18/h6-10,15-16,20-21H,11-14H2,1-5H3/t20-,21+/m0/s1
• InChIKey: YBDZNAQCWRHLTJ-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-{[3-(2-methylpropyl)imidazol-4-yl]methyl}pyrrolidin-3-amine
• Synonyms: (3S*,4R*)-1-[(1-isobutyl-1H-imidazol-5-yl)methyl]-N,N-dimethyl-4-(4-methylphenyl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5304021
• LogD (pH = 7.4): 1.2911589
• Log P: 3.2775483
• Molar Refractivity: 106.2122 cm^3
• Polarizability: 40.9584 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.41
• LOG S: -2.73
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6