3-{2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase ID: 708873
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: N1(C(=O)CN2C(=O)OCC2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C20H27N3O4/c1-26-18-6-3-15(4-7-18)10-21-11-16-2-5-17(13-21)23(12-16)19(24)14-22-8-9-27-20(22)25/h3-4,6-7,16-17H,2,5,8-14H2,1H3/t16-,17+/m0/s1
• InChIKey: HMDYCBOQCJLUBG-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-{2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• Synonyms: 3-{2-[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.338829
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6265202
• LogD (pH = 7.4): 0.14692797
• Log P: 0.9672304
• Molar Refractivity: 100.5614 cm^3
• Polarizability: 39.25852 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.53
• LOG S: -3.23
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 5