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

• ChemBase ID: 843746
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(c1nc2n(n1)cccn2)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C20H22N6O/c27-19(18-22-20-21-9-4-10-26(20)23-18)25-13-16-7-8-17(14-25)24(12-16)11-15-5-2-1-3-6-15/h1-6,9-10,16-17H,7-8,11-14H2/t16-,17-/m1/s1
• InChIKey: QWIYXPKVJGABOF-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.12749392
• LogD (pH = 7.4): 1.6591473
• Log P: 2.4580564
• Molar Refractivity: 114.6217 cm^3
• Polarizability: 38.761906 Å^3
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.92
• LOG S: -2.63
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 3