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

• ChemBase ID: 489232
• Molecular Formular: C15H24N4
• Molecular Mass: 260.37786
• Monoisotopic Mass: 260.20009679
• SMILES: N1(Cc2nc(ncc2)C(C)C)[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: CC(c1nccc(n1)CN1[C@H]2CCNC[C@@H]1CC2)C
• InChI: InChI=1S/C15H24N4/c1-11(2)15-17-8-5-12(18-15)10-19-13-3-4-14(19)9-16-7-6-13/h5,8,11,13-14,16H,3-4,6-7,9-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: LCROMKBTDHSERF-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0997465
• LogD (pH = 7.4): -0.8084925
• Log P: 1.8203814
• Molar Refractivity: 77.0708 cm^3
• Polarizability: 30.317705 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.16
• LOG S: -1.08
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 3