2-methyl-5-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase ID: 324269
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: N1(C(=O)c2c(=O)cc([nH]c2)C)[C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: O=c1cc(C)[nH]cc1C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-14-11-19(26)17(12-23-14)22(27)25-13-18(15-5-3-2-4-6-15)21-20(25)16-7-9-24(21)10-8-16/h2-6,11-12,16,18,20-21H,7-10,13H2,1H3,(H,23,26)/t18-,20-,21-/m1/s1
• InChIKey: SRIKCLWPQYTDLH-HMXCVIKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-methyl-5-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1H-pyridin-4-one
• Synonyms: 2-methyl-5-{[(2R*,3S*,6R*)-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]carbonyl}-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.122312
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5823284
• LogD (pH = 7.4): 1.1347456
• Log P: 1.6404554
• Molar Refractivity: 106.1737 cm^3
• Polarizability: 40.33776 Å^3
• Polar Surface Area: 52.65 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: 1.22
• LOG S: -2.89
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2