(2R,3R,6R)-3-(4-fluorophenyl)-5-(3-methylbenzoyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 617906
• Molecular Formular: C23H25FN2O
• Molecular Mass: 364.4558032
• Monoisotopic Mass: 364.19509165
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)c1cc(ccc1)C
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C23H25FN2O/c1-15-3-2-4-18(13-15)23(27)26-14-20(16-5-7-19(24)8-6-16)22-21(26)17-9-11-25(22)12-10-17/h2-8,13,17,20-22H,9-12,14H2,1H3/t20-,21+,22+/m0/s1
• InChIKey: HVELAANTQPHWDM-BHDDXSALSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3667723
• LogD (pH = 7.4): 3.1341205
• Log P: 3.86434
• Molar Refractivity: 105.2357 cm^3
• Polarizability: 40.079636 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.48
• LOG S: -4.83
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2