2-({4-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenyl}sulfanyl)ethan-1-ol

• ChemBase ID: 389823
• Molecular Formular: C21H30N2O3S
• Molecular Mass: 390.5395
• Monoisotopic Mass: 390.19771383
• SMILES: N1(C(=O)c2ccc(SCCO)cc2)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C21H30N2O3S/c24-9-12-27-20-5-2-17(3-6-20)21(25)23-14-16-1-4-19(23)15-22(13-16)18-7-10-26-11-8-18/h2-3,5-6,16,18-19,24H,1,4,7-15H2/t16-,19+/m0/s1
• InChIKey: AUUYLPKTIAWJOJ-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenyl}sulfanyl)ethan-1-ol
• IUPAC Traditional name: 2-({4-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenyl}sulfanyl)ethanol
• Synonyms: 2-[(4-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}phenyl)thio]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.482782
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9395249
• LogD (pH = 7.4): -0.41998193
• Log P: 1.3280598
• Molar Refractivity: 110.5312 cm^3
• Polarizability: 42.640205 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.04
• LOG S: -4.64
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5