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

• ChemBase ID: 410073
• Molecular Formular: C18H29N3O
• Molecular Mass: 303.44236
• Monoisotopic Mass: 303.23106256
• SMILES: N1([C@H]2CN(Cc3onc(c3)CC)C[C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: CCc1noc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C18H29N3O/c1-2-16-8-18(22-19-16)13-20-9-15-6-7-17(12-20)21(11-15)10-14-4-3-5-14/h8,14-15,17H,2-7,9-13H2,1H3/t15-,17+/m0/s1
• InChIKey: MTTANHPQWCLISL-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 2.4
• LOG S: -2.46
• Polar Surface Area: 32.51 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1409254
• LogD (pH = 7.4): 1.123254
• Log P: 2.673447
• Molar Refractivity: 89.5531 cm^3
• Polarizability: 34.717308 Å^3
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 5