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

• ChemBase ID: 482767
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]2N(Cc3onc(c3)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1noc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H27N3O/c1-15-8-21(25-22-15)14-24-12-16-6-7-19(24)13-23(11-16)20-9-17-4-2-3-5-18(17)10-20/h2-5,8,16,19-20H,6-7,9-14H2,1H3/t16-,19+/m0/s1
• InChIKey: XTCXSLIZDFLBHG-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(3-methyl-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-methyl-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-methylisoxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.644571
• LogD (pH = 7.4): 0.59109205
• Log P: 2.860555
• Molar Refractivity: 100.7306 cm^3
• Polarizability: 38.636887 Å^3
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.68
• LOG S: -2.94
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 3