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

• ChemBase ID: 771770
• Molecular Formular: C22H22N2O5
• Molecular Mass: 394.42048
• Monoisotopic Mass: 394.15287181
• SMILES: N1(C(=O)C(=O)c2occc2)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: O=C(C(=O)c1ccco1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H22N2O5/c25-21(17-2-1-9-27-17)22(26)24-11-15(14-3-4-16-18(10-14)29-12-28-16)20-19(24)13-5-7-23(20)8-6-13/h1-4,9-10,13,15,19-20H,5-8,11-12H2/t15-,19+,20+/m0/s1
• InChIKey: MRFHJLDMPPABGY-CWFSZBLJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.29075888
• LogD (pH = 7.4): 1.6197172
• Log P: 1.7513555
• Molar Refractivity: 103.0774 cm^3
• Polarizability: 40.157 Å^3
• Polar Surface Area: 72.22 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: 1.54
• LOG S: -3.39
• Polar Surface Area: 72.22 Å^2
• Rotatable Bonds: 3