(2R,3S,6R)-3-(2,3-difluorophenyl)-5-(pyridine-4-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 538604
• Molecular Formular: C21H21F2N3O
• Molecular Mass: 369.4077464
• Monoisotopic Mass: 369.16526875
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)c1ccncc1
• Canonical SMILES: O=C(N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)c1ccncc1
• InChI: InChI=1S/C21H21F2N3O/c22-17-3-1-2-15(18(17)23)16-12-26(21(27)14-4-8-24-9-5-14)19-13-6-10-25(11-7-13)20(16)19/h1-5,8-9,13,16,19-20H,6-7,10-12H2/t16-,19-,20-/m1/s1
• InChIKey: XWTDYHUEGHORBT-NSISKUIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(2,3-difluorophenyl)-5-(pyridine-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(2,3-difluorophenyl)-5-(pyridine-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-(2,3-difluorophenyl)-5-isonicotinoyl-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7870588
• LogD (pH = 7.4): 2.1369557
• Log P: 2.275948
• Molar Refractivity: 98.254 cm^3
• Polarizability: 37.121582 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.72
• LOG S: -3.36
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2