(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 680960
• Molecular Formular: C22H28N4S
• Molecular Mass: 380.54952
• Monoisotopic Mass: 380.20346792
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]2N(Cc3cnc(nc3)SC)C[C@H](C1)CC2
• Canonical SMILES: CSc1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H28N4S/c1-27-22-23-10-17(11-24-22)14-25-12-16-6-7-20(25)15-26(13-16)21-8-18-4-2-3-5-19(18)9-21/h2-5,10-11,16,20-21H,6-9,12-15H2,1H3/t16-,20-/m1/s1
• InChIKey: LDIDZSGDJMIZLB-OXQOHEQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-{[2-(methylthio)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.35579628
• LogD (pH = 7.4): 1.3393233
• Log P: 3.828131
• Molar Refractivity: 114.1888 cm^3
• Polarizability: 44.03495 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.15
• LOG S: -3.66
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4