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

• ChemBase ID: 322480
• Molecular Formular: C18H19F2N5O
• Molecular Mass: 359.3731664
• Monoisotopic Mass: 359.15576669
• SMILES: N1(C(=O)c2ncn[nH]2)[C@H]2[C@@H]([C@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ncn[nH]1
• InChI: InChI=1S/C18H19F2N5O/c19-12-5-11(6-13(20)7-12)14-8-25(18(26)17-21-9-22-23-17)15-10-1-3-24(4-2-10)16(14)15/h5-7,9-10,14-16H,1-4,8H2,(H,21,22,23)/t14-,15-,16-/m1/s1
• InChIKey: BJSQYZBKYWAGEL-BZUAXINKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.9677453
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.041500576
• LogD (pH = 7.4): 0.23343731
• Log P: 0.3510315
• Molar Refractivity: 92.7496 cm^3
• Polarizability: 34.062073 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.09
• LOG S: -2.75
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2