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

• ChemBase ID: 611277
• Molecular Formular: C21H22N2O3S
• Molecular Mass: 382.47598
• Monoisotopic Mass: 382.13511357
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)c1cscc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)c1cscc1
• InChI: InChI=1S/C21H22N2O3S/c24-21(15-5-8-27-11-15)23-10-16(14-1-2-17-18(9-14)26-12-25-17)20-19(23)13-3-6-22(20)7-4-13/h1-2,5,8-9,11,13,16,19-20H,3-4,6-7,10,12H2/t16-,19+,20+/m0/s1
• InChIKey: YNGJOWQDFAONDQ-PWIZWCRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.46834794
• LogD (pH = 7.4): 2.1620061
• Log P: 2.611892
• Molar Refractivity: 102.8508 cm^3
• Polarizability: 39.81373 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: 2.95
• LOG S: -4.51
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2