(1R,5S,6S)-6-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane

• ChemBase ID: 314030
• Molecular Formular: C15H22N4O
• Molecular Mass: 274.36138
• Monoisotopic Mass: 274.17936134
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CCC(Oc2ncccn2)CC1
• Canonical SMILES: N1C[C@@H]2[C@H](C1)[C@H]2CN1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C15H22N4O/c1-4-17-15(18-5-1)20-11-2-6-19(7-3-11)10-14-12-8-16-9-13(12)14/h1,4-5,11-14,16H,2-3,6-10H2/t12-,13+,14+
• InChIKey: DWAFYFQZYQSIKA-WDNDVIMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6S)-6-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane
• IUPAC Traditional name: (1R,5S,6S)-6-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane
• Synonyms: (1R*,5S*,6r*)-6-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -6.4688253
• LogD (pH = 7.4): -4.8924475
• Log P: 0.079097696
• Molar Refractivity: 77.496 cm^3
• Polarizability: 30.347307 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: 0.58
• LOG S: -0.69
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 4