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

• ChemBase ID: 686850
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3onc(c3)C)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: Cc1noc(c1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C19H24N4O4/c1-11-6-16(27-20-11)7-18(24)22-8-14-4-5-15(9-22)23(19(14)25)10-17-12(2)21-26-13(17)3/h6,14-15H,4-5,7-10H2,1-3H3/t14-,15+/m0/s1
• InChIKey: FHFAJVLRSZIBAQ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.15510736
• LogD (pH = 7.4): -0.15506053
• Log P: -0.15505993
• Molar Refractivity: 98.2327 cm^3
• Polarizability: 36.659378 Å^3
• Polar Surface Area: 92.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.04
• LOG S: -3.19
• Polar Surface Area: 92.68 Å^2
• Rotatable Bonds: 4