(1S,5R)-6-(5-propyl-1,2-oxazole-3-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 690588
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1(C(=O)N2[C@H]3CN(c4ncccn4)C[C@@H](C2)CC3)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C18H23N5O2/c1-2-4-15-9-16(21-25-15)17(24)23-11-13-5-6-14(23)12-22(10-13)18-19-7-3-8-20-18/h3,7-9,13-14H,2,4-6,10-12H2,1H3/t13-,14+/m0/s1
• InChIKey: GNPZCFWGUGCDFA-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(5-propyl-1,2-oxazole-3-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(5-propyl-1,2-oxazole-3-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(5-propyl-3-isoxazolyl)carbonyl]-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2497337
• LogD (pH = 7.4): 2.2518609
• Log P: 2.251888
• Molar Refractivity: 95.2548 cm^3
• Polarizability: 35.022587 Å^3
• Polar Surface Area: 75.36 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: 1.27
• LOG S: -2.77
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4