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

• ChemBase ID: 474837
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)C)Cc1cc(OCc2ccccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCc1ccccc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C23H30N2O2/c1-24-13-20-8-10-21(24)16-25(15-20)14-19-9-11-22(26-2)23(12-19)27-17-18-6-4-3-5-7-18/h3-7,9,11-12,20-21H,8,10,13-17H2,1-2H3/t20-,21-/m1/s1
• InChIKey: JOJMLBDPTRZHQL-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.17996438
• LogD (pH = 7.4): 1.7369494
• Log P: 3.740979
• Molar Refractivity: 110.0112 cm^3
• Polarizability: 43.14929 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.48
• LOG S: -3.84
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 6