1-(furan-2-yl)-2-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethane-1,2-dione

• ChemBase ID: 670413
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: N1(C(=O)C(=O)c2occc2)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C(=O)c1ccco1
• InChI: InChI=1S/C22H24N2O3/c1-14-4-6-15(7-5-14)17-13-24(22(26)21(25)18-3-2-12-27-18)19-16-8-10-23(11-9-16)20(17)19/h2-7,12,16-17,19-20H,8-11,13H2,1H3/t17-,19+,20+/m0/s1
• InChIKey: XZFWNEPOGJRBTF-DFQSSKMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-yl)-2-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethane-1,2-dione
• IUPAC Traditional name: 1-(furan-2-yl)-2-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethane-1,2-dione
• Synonyms: 1-(2-furyl)-2-[(3R*,3aR*,7aR*)-3-(4-methylphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-2-oxoethanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.67197853
• LogD (pH = 7.4): 2.3000178
• Log P: 2.6415434
• Molar Refractivity: 102.3517 cm^3
• Polarizability: 39.413376 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.14
• LOG S: -3.69
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 3