{4-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenyl}methanol

• ChemBase ID: 738193
• Molecular Formular: C24H28N2O2
• Molecular Mass: 376.49132
• Monoisotopic Mass: 376.21507815
• SMILES: N1(C(=O)c2ccc(cc2)CO)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H28N2O2/c27-16-17-5-8-19(9-6-17)24(28)26-14-18-7-10-22(26)15-25(13-18)23-11-20-3-1-2-4-21(20)12-23/h1-6,8-9,18,22-23,27H,7,10-16H2/t18-,22+/m0/s1
• InChIKey: WWVWMUNILZNNHS-PGRDOPGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenyl}methanol
• IUPAC Traditional name: {4-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenyl}methanol
• Synonyms: (4-{[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.891059
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15719385
• LogD (pH = 7.4): 1.4451478
• Log P: 3.033884
• Molar Refractivity: 111.9646 cm^3
• Polarizability: 42.814064 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.23
• LOG S: -3.85
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3