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

• ChemBase ID: 606556
• Molecular Formular: C15H17N3O3S
• Molecular Mass: 319.37878
• Monoisotopic Mass: 319.09906242
• SMILES: [C@H]12N(C(=O)[C@H]3N(C1=O)CCC3)CCN(C(=O)c1sccc1)C2
• Canonical SMILES: O=C1[C@@H]2CCCN2C(=O)[C@@H]2N1CCN(C2)C(=O)c1cccs1
• InChI: InChI=1S/C15H17N3O3S/c19-13-10-3-1-5-17(10)14(20)11-9-16(6-7-18(11)13)15(21)12-4-2-8-22-12/h2,4,8,10-11H,1,3,5-7,9H2/t10-,11+/m0/s1
• InChIKey: FZHGHDIHUBQZBQ-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.33358
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.092434585
• LogD (pH = 7.4): -0.09243458
• Log P: -0.09243458
• Molar Refractivity: 80.3137 cm^3
• Polarizability: 30.60244 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.67
• LOG S: 0.2
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 1