2-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase ID: 397279
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: c1(c([nH]cc(c1=O)C)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C23H31N3O2/c1-16-10-24-22(17(2)23(16)27)15-26-13-19-4-7-20(26)14-25(12-19)11-18-5-8-21(28-3)9-6-18/h5-6,8-10,19-20H,4,7,11-15H2,1-3H3,(H,24,27)/t19-,20+/m0/s1
• InChIKey: QHEDADDBFKHTEZ-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• Synonyms: 2-{[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-3,5-dimethylpyridin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.837647
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.108747646
• LogD (pH = 7.4): 1.6538122
• Log P: 2.9127696
• Molar Refractivity: 114.3675 cm^3
• Polarizability: 43.9102 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.58
• LOG S: -3.18
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 5