(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(4-methylpyridine-3-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 412384
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: N1(C(=O)c2c(ccnc2)C)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: Cc1ccncc1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H25N3O3/c1-14-4-7-24-11-17(14)23(27)26-12-18(16-2-3-19-20(10-16)29-13-28-19)22-21(26)15-5-8-25(22)9-6-15/h2-4,7,10-11,15,18,21-22H,5-6,8-9,12-13H2,1H3/t18-,21+,22+/m0/s1
• InChIKey: IOJMUUDXFKHZJJ-VLCRHTCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(4-methylpyridine-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(4-methylpyridine-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-[(4-methylpyridin-3-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.070685096
• LogD (pH = 7.4): 1.6586066
• Log P: 2.1271992
• Molar Refractivity: 108.6293 cm^3
• Polarizability: 42.002026 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.12
• LOG S: -3.86
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 2