(1S,6R)-3-(4-methoxypyrimidin-2-yl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 628687
• Molecular Formular: C12H18N4O
• Molecular Mass: 234.29752
• Monoisotopic Mass: 234.14806122
• SMILES: c1(nc(ccn1)OC)N1C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: COc1ccnc(n1)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C12H18N4O/c1-17-11-4-6-13-12(15-11)16-7-5-9-2-3-10(8-16)14-9/h4,6,9-10,14H,2-3,5,7-8H2,1H3/t9-,10+/m1/s1
• InChIKey: LAGKODGSSVAKNY-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-(4-methoxypyrimidin-2-yl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-3-(4-methoxypyrimidin-2-yl)-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-3-(4-methoxypyrimidin-2-yl)-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.91253
• LogD (pH = 7.4): -1.5362064
• Log P: 1.3227146
• Molar Refractivity: 66.3758 cm^3
• Polarizability: 25.16399 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.62
• LOG S: -1.29
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 2