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

• ChemBase ID: 428629
• Molecular Formular: C21H25N3O5
• Molecular Mass: 399.4403
• Monoisotopic Mass: 399.17942092
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)CN1C(=O)OCC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)CN1CCOC1=O
• InChI: InChI=1S/C21H25N3O5/c25-18(11-23-7-8-27-21(23)26)24-10-15(14-1-2-16-17(9-14)29-12-28-16)20-19(24)13-3-5-22(20)6-4-13/h1-2,9,13,15,19-20H,3-8,10-12H2/t15-,19+,20+/m0/s1
• InChIKey: BXQUKSYEBVUUCP-CWFSZBLJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-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,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• Synonyms: 3-{2-[(3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)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: 5
• H Donor: 0
• LogD (pH = 5.5): -1.8089076
• LogD (pH = 7.4): -0.06215169
• Log P: 0.5434347
• Molar Refractivity: 102.4293 cm^3
• Polarizability: 40.362442 Å^3
• Polar Surface Area: 71.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.81
• LOG S: -3.66
• Polar Surface Area: 71.55 Å^2
• Rotatable Bonds: 3