(1S,6R)-9-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 527075
• Molecular Formular: C19H24N4
• Molecular Mass: 308.42066
• Monoisotopic Mass: 308.20009679
• SMILES: N1(Cc2cnc(nc2)c2cc(ccc2)C)[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C19H24N4/c1-14-3-2-4-16(9-14)19-21-10-15(11-22-19)13-23-17-5-6-18(23)12-20-8-7-17/h2-4,9-11,17-18,20H,5-8,12-13H2,1H3/t17-,18+/m1/s1
• InChIKey: APVQTDLJLZBQHL-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-9-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-9-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1348524
• LogD (pH = 7.4): -0.030923868
• Log P: 2.818786
• Molar Refractivity: 104.2195 cm^3
• Polarizability: 36.950016 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: 2.33
• LOG S: -2.43
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 3