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

• ChemBase ID: 358620
• Molecular Formular: C19H20N4O2S2
• Molecular Mass: 400.5177
• Monoisotopic Mass: 400.1027679
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1CSC2)CCN(C3)Cc1nc(cs1)c1ccccc1
• Canonical SMILES: O=C1[C@@H]2CSCN2C(=O)[C@@H]2N1CCN(C2)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N4O2S2/c24-18-15-8-21(6-7-22(15)19(25)16-11-26-12-23(16)18)9-17-20-14(10-27-17)13-4-2-1-3-5-13/h1-5,10,15-16H,6-9,11-12H2/t15-,16+/m1/s1
• InChIKey: UNCAIPQQWZSIPL-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,9R)-11-[(4-phenyl-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-phenyl-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-phenyl-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): 0.8681647
• LogD (pH = 7.4): 1.2554781
• Log P: 1.2635272
• Molar Refractivity: 105.1541 cm^3
• Polarizability: 42.29518 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: 2.93
• LOG S: 0.08
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 3