(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 535106
• Molecular Formular: C21H29N3O
• Molecular Mass: 339.47446
• Monoisotopic Mass: 339.23106256
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(Cc3c(C)cccc3)C[C@H](C1)CC2
• Canonical SMILES: Cc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C21H29N3O/c1-15-6-4-5-7-19(15)12-24-11-18-8-9-20(24)13-23(10-18)14-21-16(2)22-25-17(21)3/h4-7,18,20H,8-14H2,1-3H3/t18-,20+/m0/s1
• InChIKey: BJWYUKQEMMHUCU-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-6-(2-methylbenzyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.056526966
• LogD (pH = 7.4): 1.7109559
• Log P: 3.2652197
• Molar Refractivity: 103.3092 cm^3
• Polarizability: 39.36888 Å^3
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.81
• LOG S: -3.07
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 4