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

• ChemBase ID: 490612
• Molecular Formular: C23H23FN2O3
• Molecular Mass: 394.4387232
• Monoisotopic Mass: 394.16927083
• SMILES: N1(C(=O)c2c(F)cccc2)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: Fc1ccccc1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H23FN2O3/c24-18-4-2-1-3-16(18)23(27)26-12-17(15-5-6-19-20(11-15)29-13-28-19)22-21(26)14-7-9-25(22)10-8-14/h1-6,11,14,17,21-22H,7-10,12-13H2/t17-,21+,22+/m0/s1
• InChIKey: KWLRRNOCWWTZGK-MTNREXPMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.84265435
• LogD (pH = 7.4): 2.5323985
• Log P: 2.974152
• Molar Refractivity: 105.9614 cm^3
• Polarizability: 40.80801 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: 2.46
• LOG S: -4.18
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2