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

• ChemBase ID: 440542
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=c1ccc(c[nH]1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C22H27N3O2/c26-21-11-9-19(13-23-21)22(27)25-15-18-8-10-20(25)16-24(14-18)12-4-7-17-5-2-1-3-6-17/h1-3,5-6,9,11,13,18,20H,4,7-8,10,12,14-16H2,(H,23,26)/t18-,20+/m0/s1
• InChIKey: XYHHSSOKRQHHFX-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.607329
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3453254
• LogD (pH = 7.4): 0.105988726
• Log P: 1.8073168
• Molar Refractivity: 107.5002 cm^3
• Polarizability: 40.992588 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.73
• LOG S: -3.34
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5