(1S,6R)-3-{[2-(methylsulfanyl)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 662239
• Molecular Formular: C15H22N2S
• Molecular Mass: 262.41358
• Monoisotopic Mass: 262.15036971
• SMILES: N1(Cc2c(SC)cccc2)C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: CSc1ccccc1CN1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C15H22N2S/c1-18-15-5-3-2-4-12(15)10-17-9-8-13-6-7-14(11-17)16-13/h2-5,13-14,16H,6-11H2,1H3/t13-,14+/m1/s1
• InChIKey: QVWMRYBYYPDYDJ-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-{[2-(methylsulfanyl)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-3-{[2-(methylsulfanyl)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-3-[2-(methylthio)benzyl]-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5206641
• LogD (pH = 7.4): -0.52555954
• Log P: 2.5922227
• Molar Refractivity: 79.8618 cm^3
• Polarizability: 31.576988 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.6
• LOG S: -2.33
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3