2-amino-6-{2-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 696927
• Molecular Formular: C21H24FN5O2
• Molecular Mass: 397.4459632
• Monoisotopic Mass: 397.19140325
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)Cc1nc([nH]c(=O)c1)N
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cc1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C21H24FN5O2/c22-14-3-1-12(2-4-14)16-11-27(19-13-5-7-26(8-6-13)20(16)19)18(29)10-15-9-17(28)25-21(23)24-15/h1-4,9,13,16,19-20H,5-8,10-11H2,(H3,23,24,25,28)/t16-,19+,20+/m0/s1
• InChIKey: SYQSJPGPYPPECW-PWIZWCRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-{2-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-amino-6-{2-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}-3H-pyrimidin-4-one
• Synonyms: 2-amino-6-{2-[(2R*,3R*,6R*)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-2-oxoethyl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.187106
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1455436
• LogD (pH = 7.4): -0.3634647
• Log P: 0.2327475
• Molar Refractivity: 106.8833 cm^3
• Polarizability: 40.30684 Å^3
• Polar Surface Area: 91.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.66
• LOG S: -3.52
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 3