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

• ChemBase ID: 393942
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(Cc3onc(c3)CC)C[C@H](C1)CC2
• Canonical SMILES: CCc1noc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H28N4O2/c1-4-16-7-18(25-21-16)11-23-9-15-5-6-17(23)10-22(8-15)12-19-13(2)20-24-14(19)3/h7,15,17H,4-6,8-12H2,1-3H3/t15-,17+/m0/s1
• InChIKey: WLJDEOSNZPTOAN-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0733056
• LogD (pH = 7.4): 0.6966724
• Log P: 1.8682508
• Molar Refractivity: 98.8059 cm^3
• Polarizability: 37.187862 Å^3
• Polar Surface Area: 58.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.2
• LOG S: -1.73
• Polar Surface Area: 58.54 Å^2
• Rotatable Bonds: 5