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

• ChemBase ID: 559313
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: N1(C(=O)c2c(nccc2)O)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: Oc1ncccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H25N3O2/c26-21-20(6-3-9-23-21)22(27)25-13-15-7-8-18(25)14-24(12-15)19-10-16-4-1-2-5-17(16)11-19/h1-6,9,15,18-19H,7-8,10-14H2,(H,23,26)/t15-,18+/m0/s1
• InChIKey: CTFCASWESFXBQX-MAUKXSAKSA-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]pyridin-2-ol
• IUPAC Traditional name: 3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-ol
• Synonyms: 3-{[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.038631
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44791016
• LogD (pH = 7.4): 2.1281452
• Log P: 3.2811894
• Molar Refractivity: 105.2862 cm^3
• Polarizability: 40.066414 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.62
• LOG S: -3.23
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2