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

• ChemBase ID: 395503
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: N1(C(=O)c2c(nccc2)C)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: O=C(c1cccnc1C)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H25N3O3/c1-14-17(3-2-8-24-14)23(27)26-12-18(16-4-5-19-20(11-16)29-13-28-19)22-21(26)15-6-9-25(22)10-7-15/h2-5,8,11,15,18,21-22H,6-7,9-10,12-13H2,1H3/t18-,21+,22+/m0/s1
• InChIKey: KKTGNICXPXYIJV-VLCRHTCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(2-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-(2-methylpyridine-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3R*,6R*)-3-(1,3-benzodioxol-5-yl)-5-[(2-methylpyridin-3-yl)carbonyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.45883697
• LogD (pH = 7.4): 1.2725426
• Log P: 1.7451478
• Molar Refractivity: 108.1796 cm^3
• Polarizability: 42.003704 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