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

• ChemBase ID: 621473
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: N1(c2cc(C(=O)O)ccn2)C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: OC(=O)c1ccnc(c1)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C15H18N2O2/c18-15(19)11-3-4-16-14(6-11)17-7-12-9-1-2-10(5-9)13(12)8-17/h3-4,6,9-10,12-13H,1-2,5,7-8H2,(H,18,19)/t9-,10+,12-,13+
• InChIKey: ODRNFWXVGJHWBX-NIFPGPBJSA-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-4-carboxylic acid
• IUPAC Traditional name: 2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]pyridine-4-carboxylic acid
• Synonyms: 2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.8919687
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6440281
• LogD (pH = 7.4): 0.25135127
• Log P: 0.6523562
• Molar Refractivity: 72.4774 cm^3
• Polarizability: 27.294218 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.81
• LOG S: -3.48
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2