1-{2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenyl}ethan-1-one

• ChemBase ID: 571315
• Molecular Formular: C25H30N2O2
• Molecular Mass: 390.5179
• Monoisotopic Mass: 390.23072821
• SMILES: N1(C(=O)c2c(C(=O)C)cccc2)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(c1ccccc1C(=O)C)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C25H30N2O2/c1-19(28)23-11-5-6-12-24(23)25(29)27-17-21-13-14-22(27)18-26(16-21)15-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-12,21-22H,7,10,13-18H2,1H3/t21-,22+/m0/s1
• InChIKey: LNYRRDWVLPCHHE-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.478733
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1301502
• LogD (pH = 7.4): 2.9028366
• Log P: 3.7037945
• Molar Refractivity: 117.1727 cm^3
• Polarizability: 44.91123 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.55
• LOG S: -4.22
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6