(3S,4R)-1-[3-(1H-imidazol-2-yl)benzoyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase ID: 862070
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cccc(c1)c1[nH]ccn1
• InChI: InChI=1S/C23H26N4O/c1-16-7-9-17(10-8-16)20-14-27(15-21(20)26(2)3)23(28)19-6-4-5-18(13-19)22-24-11-12-25-22/h4-13,20-21H,14-15H2,1-3H3,(H,24,25)/t20-,21+/m0/s1
• InChIKey: SCJBRNGEUQJVSF-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[3-(1H-imidazol-2-yl)benzoyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-1-[3-(1H-imidazol-2-yl)benzoyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• Synonyms: (3S*,4R*)-1-[3-(1H-imidazol-2-yl)benzoyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.62415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.30332068
• LogD (pH = 7.4): 2.0758507
• Log P: 3.2709339
• Molar Refractivity: 123.1245 cm^3
• Polarizability: 43.46892 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.23
• LOG S: -3.83
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4