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

• ChemBase ID: 348218
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H30N2O2/c1-26-22-9-4-18(5-10-22)13-24-14-20-3-8-21(17-24)25(16-20)15-19-6-11-23(27-2)12-7-19/h4-7,9-12,20-21H,3,8,13-17H2,1-2H3/t20-,21+/m0/s1
• InChIKey: VQCFXIIHFCETKJ-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6134349
• LogD (pH = 7.4): 2.6994536
• Log P: 3.740979
• Molar Refractivity: 110.0112 cm^3
• Polarizability: 43.14957 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: 3.4
• LOG S: -3.77
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 6