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

• ChemBase ID: 398109
• Molecular Formular: C15H22N2O2S
• Molecular Mass: 294.41238
• Monoisotopic Mass: 294.14019895
• SMILES: S(=O)(=O)(c1ccc(CN2C[C@H]3N[C@@H](CC2)CC3)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)CN1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C15H22N2O2S/c1-20(18,19)15-6-2-12(3-7-15)10-17-9-8-13-4-5-14(11-17)16-13/h2-3,6-7,13-14,16H,4-5,8-11H2,1H3/t13-,14+/m1/s1
• InChIKey: RYTYZJHBVIOCMQ-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.698076
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4471588
• LogD (pH = 7.4): -2.2067938
• Log P: 0.80431414
• Molar Refractivity: 81.1065 cm^3
• Polarizability: 32.62717 Å^3
• Polar Surface Area: 49.41 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: 0.55
• LOG S: -0.81
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3