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

• ChemBase ID: 360417
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cn3c(ncc3)C)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C)Cn1ccnc1C
• InChI: InChI=1S/C19H25N5O3/c1-12-17(13(2)27-21-12)10-24-16-5-4-15(19(24)26)8-23(9-16)18(25)11-22-7-6-20-14(22)3/h6-7,15-16H,4-5,8-11H2,1-3H3/t15-,16+/m0/s1
• InChIKey: KBLAANCHGRYNQY-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5058446
• LogD (pH = 7.4): -0.7208625
• Log P: -0.50247085
• Molar Refractivity: 99.3909 cm^3
• Polarizability: 37.454903 Å^3
• Polar Surface Area: 84.47 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: -0.28
• LOG S: -2.98
• Polar Surface Area: 84.47 Å^2
• Rotatable Bonds: 4