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

• ChemBase ID: 617514
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)c1cnc(cc1)N
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H24N4O3/c23-19-4-2-15(10-24-19)22(27)26-11-16(14-1-3-17-18(9-14)29-12-28-17)21-20(26)13-5-7-25(21)8-6-13/h1-4,9-10,13,16,20-21H,5-8,11-12H2,(H2,23,24)/t16-,20+,21+/m0/s1
• InChIKey: IDASFXKGLLPLOJ-ZLGUVYLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]pyridin-2-amine
• IUPAC Traditional name: 5-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]pyridin-2-amine
• Synonyms: 5-{[(3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.95177823
• LogD (pH = 7.4): 0.88151073
• Log P: 1.3793093
• Molar Refractivity: 108.602 cm^3
• Polarizability: 41.387283 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.07
• LOG S: -3.83
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 2