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

• ChemBase ID: 622523
• Molecular Formular: C24H26N2O3
• Molecular Mass: 390.47484
• Monoisotopic Mass: 390.1943427
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C24H26N2O3/c27-22(12-16-4-2-1-3-5-16)26-14-19(18-6-7-20-21(13-18)29-15-28-20)24-23(26)17-8-10-25(24)11-9-17/h1-7,13,17,19,23-24H,8-12,14-15H2/t19-,23+,24+/m0/s1
• InChIKey: YYTWUYZUUIOXTA-WUMKDDEVSA-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-phenylethan-1-one
• 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-phenylethanone
• Synonyms: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-(phenylacetyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.41968727
• LogD (pH = 7.4): 2.1733878
• Log P: 2.8116155
• Molar Refractivity: 109.7964 cm^3
• Polarizability: 43.187557 Å^3
• Polar Surface Area: 42.01 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: 3.82
• LOG S: -5.31
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3