1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(2H-1,2,3,4-tetrazol-2-yl)ethan-1-one

• ChemBase ID: 831780
• Molecular Formular: C18H20F2N6O
• Molecular Mass: 374.3878064
• Monoisotopic Mass: 374.16666573
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)Cn1nncn1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)Cn1nncn1
• InChI: InChI=1S/C18H20F2N6O/c19-14-3-1-2-12(16(14)20)13-8-25(15(27)9-26-22-10-21-23-26)17-11-4-6-24(7-5-11)18(13)17/h1-3,10-11,13,17-18H,4-9H2/t13-,17+,18+/m0/s1
• InChIKey: QXZRIPPYBDRFKT-MORSLUCNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.40041947
• LogD (pH = 7.4): 1.0234592
• Log P: 1.1971395
• Molar Refractivity: 106.4064 cm^3
• Polarizability: 35.257557 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.25
• LOG S: -3.85
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3