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

• ChemBase ID: 540593
• Molecular Formular: C21H21F2N3O2
• Molecular Mass: 385.4071464
• Monoisotopic Mass: 385.16018337
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)c1[nH]c(=O)ccc1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cccc(=O)[nH]1
• InChI: InChI=1S/C21H21F2N3O2/c22-14-8-13(9-15(23)10-14)16-11-26(21(28)17-2-1-3-18(27)24-17)19-12-4-6-25(7-5-12)20(16)19/h1-3,8-10,12,16,19-20H,4-7,11H2,(H,24,27)/t16-,19-,20-/m1/s1
• InChIKey: IWEVGJZTDQKXIB-NSISKUIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1H-pyridin-2-one
• Synonyms: 6-{[(2R*,3S*,6R*)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.568988
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16896339
• LogD (pH = 7.4): 1.302417
• Log P: 1.5072802
• Molar Refractivity: 102.4473 cm^3
• Polarizability: 37.88697 Å^3
• Polar Surface Area: 52.65 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: 1.18
• LOG S: -3.02
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2