(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 679182
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]2N(Cc3onc(c3)CC)C[C@H](C1)CC2
• Canonical SMILES: CCc1noc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H29N3O/c1-2-19-11-22(26-23-19)15-25-13-16-7-8-20(25)14-24(12-16)21-9-17-5-3-4-6-18(17)10-21/h3-6,11,16,20-21H,2,7-10,12-15H2,1H3/t16-,20+/m0/s1
• InChIKey: XVZQLFJHVYAAMB-OXJNMPFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(3-ethyl-5-isoxazolyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.0663331
• LogD (pH = 7.4): 1.2956604
• Log P: 3.5610907
• Molar Refractivity: 105.3575 cm^3
• Polarizability: 40.48057 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: 3.21
• LOG S: -3.5
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 4