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

• ChemBase ID: 334360
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)C1CC1
• Canonical SMILES: O=C(N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)C1CC1
• InChI: InChI=1S/C20H24N2O3/c23-20(13-1-2-13)22-10-15(14-3-4-16-17(9-14)25-11-24-16)19-18(22)12-5-7-21(19)8-6-12/h3-4,9,12-13,15,18-19H,1-2,5-8,10-11H2/t15-,18-,19-/m1/s1
• InChIKey: PWUYWTLMMNHMHQ-ATZDWAIDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5641237
• LogD (pH = 7.4): 1.1764706
• Log P: 1.7570719
• Molar Refractivity: 92.4737 cm^3
• Polarizability: 36.55607 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.47
• LOG S: -3.79
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2