(1S,5R)-3-(oxan-4-yl)-6-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 599850
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1)Cc1cnc(nc1)c1ncccc1
• Canonical SMILES: O1CCC(CC1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C22H29N5O/c1-2-8-23-21(3-1)22-24-11-18(12-25-22)15-26-13-17-4-5-20(26)16-27(14-17)19-6-9-28-10-7-19/h1-3,8,11-12,17,19-20H,4-7,9-10,13-16H2/t17-,20-/m1/s1
• InChIKey: BQLQATDAIXKPNC-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(oxan-4-yl)-6-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-(oxan-4-yl)-6-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.5781698
• LogD (pH = 7.4): 0.46532902
• Log P: 1.7925689
• Molar Refractivity: 120.4942 cm^3
• Polarizability: 43.43208 Å^3
• Polar Surface Area: 54.38 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: 2.96
• LOG S: -3.49
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 4