(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 471133
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(Cc3nc4n(c3)ccc(c4)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C22H29N5O/c1-15-6-7-26-11-19(23-22(26)8-15)12-27-10-18-4-5-20(27)13-25(9-18)14-21-16(2)24-28-17(21)3/h6-8,11,18,20H,4-5,9-10,12-14H2,1-3H3/t18-,20+/m0/s1
• InChIKey: YMJNDOMLCJLSCO-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: 2-({(1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}methyl)-7-methylimidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• Log P: 2.1329951
• Molar Refractivity: 112.6654 cm^3
• Polarizability: 42.315033 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3194298
• LogD (pH = 7.4): 0.7453951

供应商提供(Chembridge)

• Log P: 1.94
• LOG S: -2.62
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0