(1R,5R)-6-[2-methyl-2-(morpholin-4-yl)propyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 835957
• Molecular Formular: C19H31N5O
• Molecular Mass: 345.48234
• Monoisotopic Mass: 345.25286064
• SMILES: N1(c2nccnc2)C[C@@H]2N(CC(N3CCOCC3)(C)C)C[C@H](C1)CC2
• Canonical SMILES: CC(N1CCOCC1)(CN1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)C
• InChI: InChI=1S/C19H31N5O/c1-19(2,24-7-9-25-10-8-24)15-23-13-16-3-4-17(23)14-22(12-16)18-11-20-5-6-21-18/h5-6,11,16-17H,3-4,7-10,12-15H2,1-2H3/t16-,17+/m0/s1
• InChIKey: WSORTUZCJMWSSC-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[2-methyl-2-(morpholin-4-yl)propyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-[2-methyl-2-(morpholin-4-yl)propyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-[2-methyl-2-(4-morpholinyl)propyl]-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.2286716
• LogD (pH = 7.4): -0.82892025
• Log P: 1.1549039
• Molar Refractivity: 100.5084 cm^3
• Polarizability: 38.857132 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.5
• LOG S: -1.99
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 4