(3S,5R,9R)-5-hydroxy-11-(thiophene-2-carbonyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

• ChemBase ID: 737983
• Molecular Formular: C15H17N3O4S
• Molecular Mass: 335.37818
• Monoisotopic Mass: 335.09397704
• SMILES: [C@H]12N(C(=O)[C@H]3N(C1=O)C[C@@H](C3)O)CCN(C(=O)c1sccc1)C2
• Canonical SMILES: O[C@H]1CN2[C@@H](C1)C(=O)N1[C@@H](C2=O)CN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C15H17N3O4S/c19-9-6-10-13(20)17-4-3-16(15(22)12-2-1-5-23-12)8-11(17)14(21)18(10)7-9/h1-2,5,9-11,19H,3-4,6-8H2/t9-,10+,11-/m1/s1
• InChIKey: CKHVRFKLYNUTBP-OUAUKWLOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.795372
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2401322
• LogD (pH = 7.4): -1.2401322
• Log P: -1.2401322
• Molar Refractivity: 81.6316 cm^3
• Polarizability: 31.283926 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.31
• LOG S: -0.47
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 1