(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(2-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 852049
• Molecular Formular: C23H28N2O2
• Molecular Mass: 364.48062
• Monoisotopic Mass: 364.21507815
• SMILES: N1(C(=O)c2c(C)cccc2)[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)c1ccccc1C
• InChI: InChI=1S/C23H28N2O2/c1-17-5-3-4-6-22(17)23(26)25-15-19-7-10-20(25)16-24(14-19)13-18-8-11-21(27-2)12-9-18/h3-6,8-9,11-12,19-20H,7,10,13-16H2,1-2H3/t19-,20+/m0/s1
• InChIKey: HNZBOTLAJZHIPM-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(2-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(2-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(4-methoxybenzyl)-6-(2-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2592645
• LogD (pH = 7.4): 3.027694
• Log P: 3.7686672
• Molar Refractivity: 108.9183 cm^3
• Polarizability: 41.84517 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