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

• ChemBase ID: 861793
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: c1(nc2c(o1)ccc(c2)C)N1C[C@H]2C(=O)N(Cc3c(onc3C)C)[C@@H](C1)CC2
• Canonical SMILES: Cc1ccc2c(c1)nc(o2)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C21H24N4O3/c1-12-4-7-19-18(8-12)22-21(27-19)24-9-15-5-6-16(10-24)25(20(15)26)11-17-13(2)23-28-14(17)3/h4,7-8,15-16H,5-6,9-11H2,1-3H3/t15-,16+/m0/s1
• InChIKey: QFKSCGHFJOUKTQ-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8031487
• LogD (pH = 7.4): 2.8031998
• Log P: 2.8032005
• Molar Refractivity: 105.0067 cm^3
• Polarizability: 40.313656 Å^3
• Polar Surface Area: 75.61 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: 2.76
• LOG S: -4.33
• Polar Surface Area: 75.61 Å^2