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

• ChemBase ID: 543785
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c1(nnc(o1)CN1[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1)C1CC1
• Canonical SMILES: c1ccc(cc1)CCCN1C[C@@H]2CC[C@H](C1)N(C2)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C22H30N4O/c1-2-5-17(6-3-1)7-4-12-25-13-18-8-11-20(15-25)26(14-18)16-21-23-24-22(27-21)19-9-10-19/h1-3,5-6,18-20H,4,7-16H2/t18-,20+/m0/s1
• InChIKey: BLMZTJDDDFISBH-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.59189594
• Log P: 2.7470183
• Molar Refractivity: 108.5333 cm^3
• Polarizability: 41.52321 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.65887874

供应商提供(Chembridge)

• Log P: 2.95
• LOG S: -3.38
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 0