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

• ChemBase ID: 861404
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: N1(C(=O)[C@@H]2CN(Cc3n(ccn3)CCC)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: CCCn1ccnc1CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C20H29N5O2/c1-4-8-24-9-7-21-19(24)13-23-10-16-5-6-17(11-23)25(20(16)26)12-18-14(2)22-27-15(18)3/h7,9,16-17H,4-6,8,10-13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: AKLAWRNJKBOIBU-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1-propyl-1H-imidazol-2-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-propylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-[(1-propyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.19521202
• LogD (pH = 7.4): 1.0976055
• Log P: 1.1499652
• Molar Refractivity: 104.3923 cm^3
• Polarizability: 39.553207 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.71
• LOG S: -3.37
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 6