3-{2-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase ID: 843416
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)C(=O)CN1C(=O)OCC1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C21H27N3O4/c1-27-16-4-2-3-15(11-16)17-12-24(18(25)13-23-9-10-28-21(23)26)19-14-5-7-22(8-6-14)20(17)19/h2-4,11,14,17,19-20H,5-10,12-13H2,1H3/t17-,19-,20-/m1/s1
• InChIKey: QQVHGVDYXBTKRY-MISYRCLQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-{2-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• Synonyms: 3-{2-[(3S*,3aR*,7aR*)-3-(3-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.32949
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7336974
• LogD (pH = 7.4): 0.033522587
• Log P: 0.76252997
• Molar Refractivity: 103.1256 cm^3
• Polarizability: 40.37529 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.87
• LOG S: -3.61
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 4