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

• ChemBase ID: 364032
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: N1(C(=O)C(=O)c2occc2)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C(=O)c1ccco1
• InChI: InChI=1S/C22H24N2O4/c1-27-16-6-4-14(5-7-16)17-13-24(22(26)21(25)18-3-2-12-28-18)19-15-8-10-23(11-9-15)20(17)19/h2-7,12,15,17,19-20H,8-11,13H2,1H3/t17-,19+,20+/m0/s1
• InChIKey: BEHMDSNTWOZAHU-DFQSSKMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-yl)-2-[(2R,3R,6R)-3-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-2-oxoethanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.17378795
• LogD (pH = 7.4): 1.7173966
• Log P: 1.9704508
• Molar Refractivity: 103.7737 cm^3
• Polarizability: 40.17831 Å^3
• Polar Surface Area: 62.99 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: 1.59
• LOG S: -3.33
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 4