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

• ChemBase ID: 624497
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: n1c(onc1C)CN1[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: Cc1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-16-21-20(25-22-16)15-24-13-18-9-10-19(24)14-23(12-18)11-5-8-17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-15H2,1H3/t18-,19+/m0/s1
• InChIKey: UXTGVPQPKOKEPB-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.2880856
• LogD (pH = 7.4): 1.0818696
• Log P: 3.219333
• Molar Refractivity: 101.0083 cm^3
• Polarizability: 38.568657 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.98
• LOG S: -3.22
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 6