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

• ChemBase ID: 524567
• Molecular Formular: C24H26N4O2
• Molecular Mass: 402.48884
• Monoisotopic Mass: 402.20557609
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)Cc1nc2c([nH]1)cccc2
• Canonical SMILES: C1Oc2c(O1)cc(cc2)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H26N4O2/c1-2-4-19-18(3-1)25-22(26-19)13-28-12-17(16-5-6-20-21(11-16)30-14-29-20)24-23(28)15-7-9-27(24)10-8-15/h1-6,11,15,17,23-24H,7-10,12-14H2,(H,25,26)/t17-,23+,24+/m0/s1
• InChIKey: MMBDBAFWFIEPDG-PKKBDPGCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4810295
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.35567945
• LogD (pH = 7.4): 1.4239684
• Log P: 2.834279
• Molar Refractivity: 113.6534 cm^3
• Polarizability: 45.916653 Å^3
• Polar Surface Area: 53.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.63
• LOG S: -4.23
• Polar Surface Area: 53.62 Å^2
• Rotatable Bonds: 3