(2R,3R,6R)-5-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 763330
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1(C(=O)[C@H]2[C@H]3[C@@H]2CNC3)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C22H27N3O3/c26-22(19-14-8-23-9-15(14)19)25-10-16(13-1-2-17-18(7-13)28-11-27-17)21-20(25)12-3-5-24(21)6-4-12/h1-2,7,12,14-16,19-21,23H,3-6,8-11H2/t14-,15+,16-,19+,20+,21+/m0/s1
• InChIKey: FHXIIAAXNMBPTF-UYELZLHISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylcarbonyl]-3-(1,3-benzodioxol-5-yl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.1026583
• LogD (pH = 7.4): -3.1941159
• Log P: 0.457936
• Molar Refractivity: 103.4451 cm^3
• Polarizability: 41.037907 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.6
• LOG S: -3.35
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 2