(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 758561
• Molecular Formular: C21H24N6O2
• Molecular Mass: 392.45426
• Monoisotopic Mass: 392.19607404
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1nc2n(n1)cccn2
• InChI: InChI=1S/C21H24N6O2/c1-29-18-7-4-15(5-8-18)11-25-12-16-3-6-17(14-25)26(13-16)20(28)19-23-21-22-9-2-10-27(21)24-19/h2,4-5,7-10,16-17H,3,6,11-14H2,1H3/t16-,17+/m0/s1
• InChIKey: PVXJYLDGURJZLM-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: 2-{[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.011132692
• LogD (pH = 7.4): 1.7404052
• Log P: 2.2619722
• Molar Refractivity: 121.0849 cm^3
• Polarizability: 41.290672 Å^3
• Polar Surface Area: 75.86 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: 0.83
• LOG S: -2.77
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 4