5-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-2-methyl-1,4-dihydropyridin-4-one

• ChemBase ID: 339977
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)[C@@H]2C[C@H]3CC2)c(=O)cc([nH]c1)C
• Canonical SMILES: O=c1cc(C)[nH]cc1C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C16H20N2O2/c1-9-4-15(19)12(6-17-9)16(20)18-7-13-10-2-3-11(5-10)14(13)8-18/h4,6,10-11,13-14H,2-3,5,7-8H2,1H3,(H,17,19)/t10-,11+,13-,14+
• InChIKey: IHMNGCHFVHHLEV-WVKUQDAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-2-methyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 5-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-2-methyl-1H-pyridin-4-one
• Synonyms: 5-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylcarbonyl]-2-methyl-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.123619
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9303745
• LogD (pH = 7.4): 0.9303673
• Log P: 0.93037516
• Molar Refractivity: 77.7034 cm^3
• Polarizability: 29.22399 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.54
• LOG S: -1.65
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 1