2-{[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]amino}pyridine-3-carbonitrile

• ChemBase ID: 616536
• Molecular Formular: C16H24N4O2S
• Molecular Mass: 336.45236
• Monoisotopic Mass: 336.16199703
• SMILES: S(=O)(=O)(CCN1C[C@H](Nc2c(C#N)cccn2)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1Nc1ncccc1C#N)CCS(=O)(=O)C
• InChI: InChI=1S/C16H24N4O2S/c1-3-5-14-11-20(8-9-23(2,21)22)12-15(14)19-16-13(10-17)6-4-7-18-16/h4,6-7,14-15H,3,5,8-9,11-12H2,1-2H3,(H,18,19)/t14-,15-/m0/s1
• InChIKey: BEJMOEMVARICFC-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]amino}pyridine-3-carbonitrile
• IUPAC Traditional name: 2-{[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]amino}pyridine-3-carbonitrile
• Synonyms: 2-({(3R*,4S*)-1-[2-(methylsulfonyl)ethyl]-4-propyl-3-pyrrolidinyl}amino)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.893333
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.67780024
• LogD (pH = 7.4): 0.58478564
• Log P: 0.69390506
• Molar Refractivity: 92.4015 cm^3
• Polarizability: 35.801846 Å^3
• Polar Surface Area: 86.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.8
• LOG S: -2.45
• Polar Surface Area: 86.09 Å^2
• Rotatable Bonds: 7