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

• ChemBase ID: 781005
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: N1(C(=O)N2CCCC2)[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)N1CCCC1
• InChI: InChI=1S/C18H28N4O2/c1-13-17(14(2)24-19-13)12-20-9-15-5-6-16(11-20)22(10-15)18(23)21-7-3-4-8-21/h15-16H,3-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: NUXKQJWTXIGOGW-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4937928
• LogD (pH = 7.4): 0.23476902
• Log P: 0.7738236
• Molar Refractivity: 93.9377 cm^3
• Polarizability: 35.47671 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.59
• LOG S: -2.98
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 2