5-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2,4-diol

• ChemBase ID: 784370
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1(C(=O)c2c(cc(nc2)O)O)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: Oc1ncc(c(c1)O)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C22H27N3O3/c26-20-11-21(27)23-12-19(20)22(28)25-14-17-8-9-18(25)15-24(13-17)10-4-7-16-5-2-1-3-6-16/h1-3,5-6,11-12,17-18H,4,7-10,13-15H2,(H2,23,26,27)/t17-,18+/m0/s1
• InChIKey: CCBBLLJEJKAYEQ-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2,4-diol
• IUPAC Traditional name: 5-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2,4-diol
• Synonyms: 5-{[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}pyridine-2,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.493005
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4586229
• LogD (pH = 7.4): 2.104783
• Log P: 2.9556868
• Molar Refractivity: 108.8883 cm^3
• Polarizability: 41.480457 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.21
• LOG S: -3.47
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 5