(3S,5R,9R)-5-hydroxy-11-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

• ChemBase ID: 719334
• Molecular Formular: C20H22N4O3S
• Molecular Mass: 398.47868
• Monoisotopic Mass: 398.14126158
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@H](C2)O)CCN(C3)Cc1nc(cs1)c1ccccc1
• Canonical SMILES: O[C@H]1CN2[C@@H](C1)C(=O)N1[C@@H](C2=O)CN(CC1)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C20H22N4O3S/c25-14-8-16-19(26)23-7-6-22(10-17(23)20(27)24(16)9-14)11-18-21-15(12-28-18)13-4-2-1-3-5-13/h1-5,12,14,16-17,25H,6-11H2/t14-,16+,17-/m1/s1
• InChIKey: LWYPVLAZONQRQL-HYVNUMGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R,9R)-5-hydroxy-11-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• IUPAC Traditional name: (3S,5R,9R)-5-hydroxy-11-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• Synonyms: (6aS,8R,11aR)-8-hydroxy-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]octahydro-6H-pyrazino[1,2-a]pyrrolo[1,2-d]pyrazine-6,11(2H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.795985
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.28741437
• LogD (pH = 7.4): 0.2420099
• Log P: 0.2554257
• Molar Refractivity: 103.7122 cm^3
• Polarizability: 41.69895 Å^3
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.47
• LOG S: -0.44
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 3