2-amino-1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase ID: 520998
• Molecular Formular: C17H21F2N3O
• Molecular Mass: 321.3649464
• Monoisotopic Mass: 321.16526875
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)CN
• Canonical SMILES: NCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C17H21F2N3O/c18-13-3-1-2-11(15(13)19)12-9-22(14(23)8-20)16-10-4-6-21(7-5-10)17(12)16/h1-3,10,12,16-17H,4-9,20H2/t12-,16+,17+/m0/s1
• InChIKey: KENSSRKPDQLUMQ-JCURWCKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC Traditional name: 2-amino-1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• Synonyms: 2-[(3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1741657
• LogD (pH = 7.4): -0.2168604
• Log P: 0.71531624
• Molar Refractivity: 83.1001 cm^3
• Polarizability: 32.025608 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.52
• LOG S: -2.84
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2