1-{3-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenyl}ethan-1-one

• ChemBase ID: 584907
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: N1(C(=O)c2cc(C(=O)C)ccc2)[C@H]2CN(C(=O)c3cnccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C22H23N3O3/c1-15(26)17-4-2-5-18(10-17)22(28)25-13-16-7-8-20(25)14-24(12-16)21(27)19-6-3-9-23-11-19/h2-6,9-11,16,20H,7-8,12-14H2,1H3/t16-,20+/m0/s1
• InChIKey: YHGKADBCBINKBQ-OXJNMPFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{3-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenyl}ethanone
• Synonyms: 1-(3-{[(1S*,5R*)-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.883121
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1045492
• LogD (pH = 7.4): 1.1094252
• Log P: 1.1094879
• Molar Refractivity: 105.9889 cm^3
• Polarizability: 39.868736 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.2
• LOG S: -3.09
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3