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

• ChemBase ID: 574172
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: N1(C(=O)c2cc(=O)c(c[nH]2)OC)C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C16H20N2O3/c1-21-15-6-17-13(5-14(15)19)16(20)18-7-11-9-2-3-10(4-9)12(11)8-18/h5-6,9-12H,2-4,7-8H2,1H3,(H,17,19)/t9-,10+,11-,12+
• InChIKey: LCYXUOHHOFYYIO-BKUVIOGVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.247772
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6346141
• LogD (pH = 7.4): 0.62886006
• Log P: 0.63468885
• Molar Refractivity: 79.8339 cm^3
• Polarizability: 29.937727 Å^3
• Polar Surface Area: 58.64 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: -0.04
• LOG S: -2.58
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 2