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

• ChemBase ID: 469380
• Molecular Formular: C21H23F2N3O
• Molecular Mass: 371.4236264
• Monoisotopic Mass: 371.18091881
• SMILES: N1(C(=O)c2n(ccc2)C)[C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: Cn1cccc1C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C21H23F2N3O/c1-24-9-3-6-17(24)21(27)26-12-15(14-4-2-5-16(22)18(14)23)20-19(26)13-7-10-25(20)11-8-13/h2-6,9,13,15,19-20H,7-8,10-12H2,1H3/t15-,19-,20-/m1/s1
• InChIKey: UCSWEMPXVKCTKH-CDHQVMDDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.153942
• LogD (pH = 7.4): 2.5549345
• Log P: 2.717182
• Molar Refractivity: 99.9439 cm^3
• Polarizability: 37.49352 Å^3
• Polar Surface Area: 28.48 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: 1.6
• LOG S: -3.27
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 2