3-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecane-4-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one

• ChemBase ID: 639616
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: c1(C(=O)N2C[C@@H]3[C@H](C2)[C@H]2CC[C@@H]3CC2)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)c1ccccc1)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C22H24N2O2/c25-21-17(10-11-20(23-21)16-4-2-1-3-5-16)22(26)24-12-18-14-6-7-15(9-8-14)19(18)13-24/h1-5,10-11,14-15,18-19H,6-9,12-13H2,(H,23,25)/t14-,15+,18-,19+
• InChIKey: QQOFVIHLZKSIDK-FDCRZUCXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]-6-phenyl-1H-pyridin-2-one
• Synonyms: 3-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-ylcarbonyl]-6-phenyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.109157
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2138758
• LogD (pH = 7.4): 2.213135
• Log P: 2.2138858
• Molar Refractivity: 102.5973 cm^3
• Polarizability: 38.88202 Å^3
• Polar Surface Area: 49.41 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: 3.13
• LOG S: -4.41
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 2