5-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]pyridine-2-carbonitrile

• ChemBase ID: 844364
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: N1(C(=O)c2cnc(C#N)cc2)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C14H17N3O2/c1-13(2)8-17(9-14(13,3)19)12(18)10-4-5-11(6-15)16-7-10/h4-5,7,19H,8-9H2,1-3H3/t14-/m0/s1
• InChIKey: JVFSLFAPHDOSFM-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]pyridine-2-carbonitrile
• IUPAC Traditional name: 5-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]pyridine-2-carbonitrile
• Synonyms: 5-{[(3R)-3-hydroxy-3,4,4-trimethyl-1-pyrrolidinyl]carbonyl}-2-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.157427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8058635
• LogD (pH = 7.4): 0.8058639
• Log P: 0.805864
• Molar Refractivity: 70.3789 cm^3
• Polarizability: 26.903826 Å^3
• Polar Surface Area: 77.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.29
• LOG S: -2.42
• Polar Surface Area: 77.22 Å^2
• Rotatable Bonds: 1