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

• ChemBase ID: 773878
• Molecular Formular: C17H26N4
• Molecular Mass: 286.41514
• Monoisotopic Mass: 286.21574685
• SMILES: c1(N2[C@@H]3CN(CC[C@H]2CC3)C)nc(C2CCCC2)ccn1
• Canonical SMILES: CN1CC[C@@H]2N([C@H](C1)CC2)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C17H26N4/c1-20-11-9-14-6-7-15(12-20)21(14)17-18-10-8-16(19-17)13-4-2-3-5-13/h8,10,13-15H,2-7,9,11-12H2,1H3/t14-,15+/m1/s1
• InChIKey: KGUJUBJPYYASRA-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.06964627
• LogD (pH = 7.4): 1.7859557
• Log P: 3.06928
• Molar Refractivity: 86.0865 cm^3
• Polarizability: 32.881317 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.72
• LOG S: -3.46
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2