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

• ChemBase ID: 728868
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: n1c(oc(n1)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1nnc(o1)C(C)C
• InChI: InChI=1S/C21H30N4O2/c1-15(2)21-23-22-20(27-21)14-25-12-17-4-7-18(25)13-24(11-17)10-16-5-8-19(26-3)9-6-16/h5-6,8-9,15,17-18H,4,7,10-14H2,1-3H3/t17-,18+/m0/s1
• InChIKey: ATHRDRYODKHRRC-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.4209734
• LogD (pH = 7.4): 1.4643116
• Log P: 2.3198433
• Molar Refractivity: 107.4427 cm^3
• Polarizability: 41.15729 Å^3
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.75
• LOG S: -3.24
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 6