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

• ChemBase ID: 741536
• Molecular Formular: C24H24N2O4
• Molecular Mass: 404.45836
• Monoisotopic Mass: 404.17360726
• SMILES: N1(C(=O)C(=O)c2ccccc2)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: O=C(C(=O)c1ccccc1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H24N2O4/c27-23(16-4-2-1-3-5-16)24(28)26-13-18(17-6-7-19-20(12-17)30-14-29-19)22-21(26)15-8-10-25(22)11-9-15/h1-7,12,15,18,21-22H,8-11,13-14H2/t18-,21+,22+/m0/s1
• InChIKey: XXMFEGBRVWCZKZ-VLCRHTCISA-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-phenylethane-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-phenylethane-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]-2-oxo-1-phenylethanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1495626
• LogD (pH = 7.4): 2.5357704
• Log P: 2.691109
• Molar Refractivity: 110.6865 cm^3
• Polarizability: 43.24148 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.75
• LOG S: -4.5
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3