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

• ChemBase ID: 817884
• Molecular Formular: C21H30N2O2S
• Molecular Mass: 374.5401
• Monoisotopic Mass: 374.20279921
• SMILES: N1(C(=O)c2ccc(SCCO)cc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C21H30N2O2S/c24-10-11-26-20-8-5-18(6-9-20)21(25)23-14-17-4-7-19(15-23)22(13-17)12-16-2-1-3-16/h5-6,8-9,16-17,19,24H,1-4,7,10-15H2/t17-,19-/m1/s1
• InChIKey: KCHTZEXLLLDUMA-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.482791
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.72078925
• LogD (pH = 7.4): 0.7303177
• Log P: 2.5920196
• Molar Refractivity: 108.5987 cm^3
• Polarizability: 41.94468 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.65
• LOG S: -4.19
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6