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

• ChemBase ID: 451716
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: N1(c2ncccn2)C[C@@H]2N(Cc3oc(nn3)C3CC3)C[C@H](C1)CC2
• Canonical SMILES: c1cnc(nc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C17H22N6O/c1-6-18-17(19-7-1)23-9-12-2-5-14(10-23)22(8-12)11-15-20-21-16(24-15)13-3-4-13/h1,6-7,12-14H,2-5,8-11H2/t12-,14-/m1/s1
• InChIKey: ONVGPUJNXFYDER-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.3444567
• LogD (pH = 7.4): 0.84630543
• Log P: 0.9357113
• Molar Refractivity: 91.6735 cm^3
• Polarizability: 33.925407 Å^3
• Polar Surface Area: 71.18 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: 1.61
• LOG S: -1.95
• Polar Surface Area: 71.18 Å^2
• Rotatable Bonds: 4