(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(3-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 398695
• Molecular Formular: C23H28N2O2
• Molecular Mass: 364.48062
• Monoisotopic Mass: 364.21507815
• SMILES: N1(C(=O)c2cc(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)c1cccc(c1)C
• InChI: InChI=1S/C23H28N2O2/c1-17-4-3-5-20(12-17)23(26)25-15-19-6-9-21(25)16-24(14-19)13-18-7-10-22(27-2)11-8-18/h3-5,7-8,10-12,19,21H,6,9,13-16H2,1-2H3/t19-,21+/m0/s1
• InChIKey: RCJUNVHVPUWQKS-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(3-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(3-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(4-methoxybenzyl)-6-(3-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2543547
• LogD (pH = 7.4): 3.023206
• Log P: 3.7686672
• Molar Refractivity: 108.9183 cm^3
• Polarizability: 41.844254 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.0
• LOG S: -4.42
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4