(3R,9R)-11-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

• ChemBase ID: 533712
• Molecular Formular: C19H19FN4O2S2
• Molecular Mass: 418.5081632
• Monoisotopic Mass: 418.09334609
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1CSC2)CCN(C3)Cc1nc(cs1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)CN1CCN2[C@H](C1)C(=O)N1[C@H](C2=O)CSC1
• InChI: InChI=1S/C19H19FN4O2S2/c20-13-3-1-12(2-4-13)14-9-28-17(21-14)8-22-5-6-23-15(7-22)18(25)24-11-27-10-16(24)19(23)26/h1-4,9,15-16H,5-8,10-11H2/t15-,16+/m1/s1
• InChIKey: ANSCKCOKRCFODO-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,9R)-11-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-5-thia-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• IUPAC Traditional name: (3R,9R)-11-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-5-thia-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• Synonyms: (5aR,11aR)-7-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}tetrahydro-1H-pyrazino[1,2-a][1,3]thiazolo[3,4-d]pyrazine-5,11(5aH,11aH)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.329832
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0236921
• LogD (pH = 7.4): 1.3985687
• Log P: 1.4062291
• Molar Refractivity: 105.3705 cm^3
• Polarizability: 41.99023 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.08
• LOG S: -0.3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 3