2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-3-ol

• ChemBase ID: 642533
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: N1(C(=O)c2ncccc2O)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: Oc1cccnc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C22H27N3O2/c26-20-9-4-12-23-21(20)22(27)25-15-18-10-11-19(25)16-24(14-18)13-5-8-17-6-2-1-3-7-17/h1-4,6-7,9,12,18-19,26H,5,8,10-11,13-16H2/t18-,19+/m0/s1
• InChIKey: DOEKXADGVPPCQI-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.397011
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0766926
• LogD (pH = 7.4): 2.6188498
• Log P: 2.7851553
• Molar Refractivity: 106.2219 cm^3
• Polarizability: 40.878456 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.42
• LOG S: -4.79
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5