(1S,6R)-3-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 846148
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: N1(C[C@H]2N[C@@H](CC1)CC2)Cc1ccc(Oc2ncccn2)cc1
• Canonical SMILES: c1cnc(nc1)Oc1ccc(cc1)CN1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C18H22N4O/c1-9-19-18(20-10-1)23-17-6-2-14(3-7-17)12-22-11-8-15-4-5-16(13-22)21-15/h1-3,6-7,9-10,15-16,21H,4-5,8,11-13H2/t15-,16+/m1/s1
• InChIKey: QSIYVIRBGFFBML-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-3-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-3-[4-(pyrimidin-2-yloxy)benzyl]-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7498753
• LogD (pH = 7.4): -0.88709426
• Log P: 2.2195685
• Molar Refractivity: 89.954 cm^3
• Polarizability: 35.202354 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.83
• LOG S: -2.02
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 4