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

• ChemBase ID: 370860
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)CC1CC1
• Canonical SMILES: C1Oc2c(O1)cc(cc2)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)CC1CC1
• InChI: InChI=1S/C20H26N2O2/c1-2-13(1)10-22-11-16(15-3-4-17-18(9-15)24-12-23-17)20-19(22)14-5-7-21(20)8-6-14/h3-4,9,13-14,16,19-20H,1-2,5-8,10-12H2/t16-,19+,20+/m0/s1
• InChIKey: LMWHUBNZAXKEHD-PWIZWCRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 2.94
• LOG S: -3.08

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1170907
• LogD (pH = 7.4): -0.15525225
• Log P: 2.5309587
• Molar Refractivity: 92.7453 cm^3
• Polarizability: 36.789883 Å^3
• Polar Surface Area: 24.94 Å^2