(1S,5R)-6-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 443492
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4nccnc4)C[C@@H](C2)CC3)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)C
• InChI: InChI=1S/C20H25N5O3/c1-13(2)7-15-8-18(28-23-15)20(27)25-11-14-3-4-16(25)12-24(10-14)19(26)17-9-21-5-6-22-17/h5-6,8-9,13-14,16H,3-4,7,10-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: RLMYQESGBSLDPL-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(3-isobutylisoxazol-5-yl)carbonyl]-3-(pyrazin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.56805754
• LogD (pH = 7.4): 0.5680585
• Log P: 0.5680585
• Molar Refractivity: 102.7447 cm^3
• Polarizability: 38.5924 Å^3
• Polar Surface Area: 92.43 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: -0.79
• LOG S: -2.63
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 4