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

• ChemBase ID: 582194
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)C1CCC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)C1CCC1
• InChI: InChI=1S/C21H26N2O3/c24-21(14-2-1-3-14)23-11-16(15-4-5-17-18(10-15)26-12-25-17)20-19(23)13-6-8-22(20)9-7-13/h4-5,10,13-14,16,19-20H,1-3,6-9,11-12H2/t16-,19+,20+/m0/s1
• InChIKey: KSYKBSCDMQGILA-PWIZWCRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.11955521
• LogD (pH = 7.4): 1.6210394
• Log P: 2.2016406
• Molar Refractivity: 97.0747 cm^3
• Polarizability: 38.3951 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: 3.04
• LOG S: -4.38
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2