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

• ChemBase ID: 830933
• Molecular Formular: C15H19N3O
• Molecular Mass: 257.33086
• Monoisotopic Mass: 257.15281224
• SMILES: N1(c2cc(C(=O)N)ccn2)C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: NC(=O)c1ccnc(c1)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C15H19N3O/c16-15(19)11-3-4-17-14(6-11)18-7-12-9-1-2-10(5-9)13(12)8-18/h3-4,6,9-10,12-13H,1-2,5,7-8H2,(H2,16,19)/t9-,10+,12-,13+
• InChIKey: RFFJDVKDGSPDJS-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-carboxamide
• IUPAC Traditional name: 2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]pyridine-4-carboxamide
• Synonyms: 2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.855708
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4689969
• LogD (pH = 7.4): 1.5347029
• Log P: 1.5356133
• Molar Refractivity: 74.2996 cm^3
• Polarizability: 27.792643 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.99
• LOG S: -2.78
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 2