(2R,3R,6R)-3-(3,5-difluorophenyl)-5-[3-(1H-imidazol-1-yl)propyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 735566
• Molecular Formular: C21H26F2N4
• Molecular Mass: 372.4547464
• Monoisotopic Mass: 372.21255329
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)CCCn1cncc1)C1CCN2CC1)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)CCCn1cncc1
• InChI: InChI=1S/C21H26F2N4/c22-17-10-16(11-18(23)12-17)19-13-27(6-1-5-25-9-4-24-14-25)20-15-2-7-26(8-3-15)21(19)20/h4,9-12,14-15,19-21H,1-3,5-8,13H2/t19-,20+,21+/m0/s1
• InChIKey: ZSJYNGZMFPICPM-PWRODBHTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3451309
• LogD (pH = 7.4): 0.50048906
• Log P: 2.3794384
• Molar Refractivity: 102.2751 cm^3
• Polarizability: 38.867035 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.07
• LOG S: -2.67
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5