3-{2-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase ID: 580049
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: N1(C(=O)CN2C(=O)OCC2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)CN1CCOC1=O
• InChI: InChI=1S/C19H25N3O3/c23-18(14-20-8-9-25-19(20)24)22-12-16-6-7-17(13-22)21(11-16)10-15-4-2-1-3-5-15/h1-5,16-17H,6-14H2/t16-,17-/m1/s1
• InChIKey: VBBYPPCWFJRZNZ-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-{2-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• Synonyms: 3-{2-[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.369783
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.7950982
• LogD (pH = 7.4): -0.05429683
• Log P: 1.1249017
• Molar Refractivity: 94.0982 cm^3
• Polarizability: 36.726048 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.61
• LOG S: -3.08
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4