2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]pyridine-3-carbonitrile

• ChemBase ID: 585569
• Molecular Formular: C15H17N3
• Molecular Mass: 239.31558
• Monoisotopic Mass: 239.14224756
• SMILES: N1(c2c(C#N)cccn2)C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: N#Cc1cccnc1N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C15H17N3/c16-7-12-2-1-5-17-15(12)18-8-13-10-3-4-11(6-10)14(13)9-18/h1-2,5,10-11,13-14H,3-4,6,8-9H2/t10-,11+,13-,14+
• InChIKey: GPYQLSQYMYOABC-WVKUQDAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]pyridine-3-carbonitrile
• Synonyms: 2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.540151
• LogD (pH = 7.4): 2.5410576
• Log P: 2.541069
• Molar Refractivity: 70.9428 cm^3
• Polarizability: 26.789433 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.88
• LOG S: -3.67
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 1