(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 485778
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(nn(c3)C)C)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: Cn1cc(c(n1)C)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C19H27N5O2/c1-12-16(7-22(4)20-12)9-23-8-15-5-6-17(10-23)24(19(15)25)11-18-13(2)21-26-14(18)3/h7,15,17H,5-6,8-11H2,1-4H3/t15-,17+/m0/s1
• InChIKey: WTHCNNMRRABHGB-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3879485
• LogD (pH = 7.4): 0.26888388
• Log P: 0.6514926
• Molar Refractivity: 111.4361 cm^3
• Polarizability: 37.631424 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.46
• LOG S: -2.2
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 4