1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-methylphenyl)ethan-1-one

• ChemBase ID: 691086
• Molecular Formular: C24H30N2O2
• Molecular Mass: 378.5072
• Monoisotopic Mass: 378.23072821
• SMILES: N1(C(=O)Cc2cc(ccc2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C24H30N2O2/c1-18-4-3-5-20(12-18)13-24(27)26-16-21-6-9-22(26)17-25(15-21)14-19-7-10-23(28-2)11-8-19/h3-5,7-8,10-12,21-22H,6,9,13-17H2,1-2H3/t21-,22+/m0/s1
• InChIKey: OMVUEGLHLMPOQQ-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-methylphenyl)ethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-methylphenyl)ethanone
• Synonyms: (1S*,5R*)-3-(4-methoxybenzyl)-6-[(3-methylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.112698
• LogD (pH = 7.4): 2.886832
• Log P: 3.7488327
• Molar Refractivity: 112.9697 cm^3
• Polarizability: 43.909508 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.0
• LOG S: -5.38
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5