(1R,5R)-3-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 695800
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)C)cc1
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(cc1)c1noc(n1)C1CC1
• InChI: InChI=1S/C20H24N4O2/c1-23-10-13-2-9-17(23)12-24(11-13)20(25)16-7-3-14(4-8-16)18-21-19(26-22-18)15-5-6-15/h3-4,7-8,13,15,17H,2,5-6,9-12H2,1H3/t13-,17-/m1/s1
• InChIKey: ULTODYBZZBZMLC-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-3-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.013660328
• LogD (pH = 7.4): 1.778021
• Log P: 2.7159727
• Molar Refractivity: 110.6684 cm^3
• Polarizability: 38.06735 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.0
• LOG S: -3.48
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 3