3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenol

• ChemBase ID: 523840
• Molecular Formular: C23H26N2O2
• Molecular Mass: 362.46474
• Monoisotopic Mass: 362.19942808
• SMILES: N1(C(=O)c2cc(O)ccc2)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: Oc1cccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H26N2O2/c26-22-7-3-6-19(12-22)23(27)25-14-16-8-9-20(25)15-24(13-16)21-10-17-4-1-2-5-18(17)11-21/h1-7,12,16,20-21,26H,8-11,13-15H2/t16-,20+/m0/s1
• InChIKey: KIWJEQMJMXQSPS-OXJNMPFZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.583321
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32821384
• LogD (pH = 7.4): 1.9335349
• Log P: 2.8398337
• Molar Refractivity: 107.1296 cm^3
• Polarizability: 40.96128 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.06
• LOG S: -3.88
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2