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

• ChemBase ID: 420116
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: c1(N2[C@H]3[C@@H]([C@@H](C2)c2cc4c(OCO4)cc2)N2CCC3CC2)nc2c(o1)cccc2
• Canonical SMILES: C1Oc2c(O1)cc(cc2)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C23H23N3O3/c1-2-4-18-17(3-1)24-23(29-18)26-12-16(15-5-6-19-20(11-15)28-13-27-19)22-21(26)14-7-9-25(22)10-8-14/h1-6,11,14,16,21-22H,7-10,12-13H2/t16-,21+,22+/m0/s1
• InChIKey: IDHLVTASFBKQTD-KNXBSLHKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9034376
• LogD (pH = 7.4): 2.6710215
• Log P: 3.6723711
• Molar Refractivity: 107.4402 cm^3
• Polarizability: 42.849564 Å^3
• Polar Surface Area: 50.97 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: 4.48
• LOG S: -4.86
• Polar Surface Area: 50.97 Å^2
• Rotatable Bonds: 2