(3S,4R)-1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase ID: 760687
• Molecular Formular: C21H23ClN4O2
• Molecular Mass: 398.88592
• Monoisotopic Mass: 398.15095368
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1nc2n(c1)cc(cc2)Cl
• InChI: InChI=1S/C21H23ClN4O2/c1-24(2)19-13-26(11-17(19)14-4-7-16(28-3)8-5-14)21(27)18-12-25-10-15(22)6-9-20(25)23-18/h4-10,12,17,19H,11,13H2,1-3H3/t17-,19+/m0/s1
• InChIKey: RFOCVPMRYQZVHN-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-1-[(6-chloroimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4118901
• LogD (pH = 7.4): 1.3430915
• Log P: 2.4697394
• Molar Refractivity: 110.8013 cm^3
• Polarizability: 41.967808 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.94
• LOG S: -3.77
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4