(3S,4R)-1-(1H-imidazol-4-ylmethyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase ID: 448190
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1nc[nH]c1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1c[nH]cn1
• InChI: InChI=1S/C17H24N4O/c1-20(2)17-11-21(9-14-8-18-12-19-14)10-16(17)13-4-6-15(22-3)7-5-13/h4-8,12,16-17H,9-11H2,1-3H3,(H,18,19)/t16-,17+/m0/s1
• InChIKey: RKAFGRJGAHGTFC-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(1H-imidazol-4-ylmethyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-1-(1H-imidazol-4-ylmethyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-1-(1H-imidazol-4-ylmethyl)-4-(4-methoxyphenyl)-N,N-dimethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908716
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6214468
• LogD (pH = 7.4): -0.54672307
• Log P: 1.2999471
• Molar Refractivity: 88.5936 cm^3
• Polarizability: 34.392048 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.51
• LOG S: -0.82
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 5