(2R,3R,6R)-3-(2,3-difluorophenyl)-5-(1H-pyrrole-2-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 603967
• Molecular Formular: C20H21F2N3O
• Molecular Mass: 357.3970464
• Monoisotopic Mass: 357.16526875
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)c1[nH]ccc1
• Canonical SMILES: Fc1cccc(c1F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C20H21F2N3O/c21-15-4-1-3-13(17(15)22)14-11-25(20(26)16-5-2-8-23-16)18-12-6-9-24(10-7-12)19(14)18/h1-5,8,12,14,18-19,23H,6-7,9-11H2/t14-,18+,19+/m0/s1
• InChIKey: AZMBRNCIXOOHLO-GDIGMMSISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.751241
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.92544967
• LogD (pH = 7.4): 2.3296912
• Log P: 2.4935057
• Molar Refractivity: 95.0472 cm^3
• Polarizability: 35.739902 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.14
• LOG S: -2.78
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2