2-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile

• ChemBase ID: 643419
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: N1(c2c(c(cc(n2)C)C)C#N)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)c1nc(C)cc(c1C#N)C
• InChI: InChI=1S/C21H26N4O/c1-14-10-15(2)23-21(18(14)11-22)25-12-19(20(13-25)24(3)4)16-6-8-17(26-5)9-7-16/h6-10,19-20H,12-13H2,1-5H3/t19-,20+/m0/s1
• InChIKey: FFMXBHPSDOMFHG-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
• Synonyms: 2-[(3S*,4R*)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-4,6-dimethylnicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.20102373
• LogD (pH = 7.4): 1.8204833
• Log P: 3.3812652
• Molar Refractivity: 105.5578 cm^3
• Polarizability: 39.815304 Å^3
• Polar Surface Area: 52.39 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: 3.01
• LOG S: -3.58
• Polar Surface Area: 52.39 Å^2
• Rotatable Bonds: 4