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

• ChemBase ID: 861981
• Molecular Formular: C19H28N2O3S
• Molecular Mass: 364.50222
• Monoisotopic Mass: 364.18206377
• SMILES: N1(C(=O)c2ccc(SCCO)cc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(cc1)SCCO
• InChI: InChI=1S/C19H28N2O3S/c1-24-10-8-20-12-15-2-5-17(20)14-21(13-15)19(23)16-3-6-18(7-4-16)25-11-9-22/h3-4,6-7,15,17,22H,2,5,8-14H2,1H3/t15-,17-/m1/s1
• InChIKey: XRSXEUMAZUCRBS-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.48279
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3518243
• LogD (pH = 7.4): 0.42189035
• Log P: 1.3198981
• Molar Refractivity: 103.0992 cm^3
• Polarizability: 39.686356 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.93
• LOG S: -2.65
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7