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

• ChemBase ID: 519240
• Molecular Formular: C16H21N3O2S
• Molecular Mass: 319.42184
• Monoisotopic Mass: 319.13544793
• SMILES: N12[C@@H](C(=O)N3[C@@H](C1=O)CCC3)CN(Cc1sc(cc1)C)CC2
• Canonical SMILES: O=C1[C@H]2CCCN2C(=O)[C@@H]2N1CCN(C2)Cc1ccc(s1)C
• InChI: InChI=1S/C16H21N3O2S/c1-11-4-5-12(22-11)9-17-7-8-19-14(10-17)16(21)18-6-2-3-13(18)15(19)20/h4-5,13-14H,2-3,6-10H2,1H3/t13-,14-/m1/s1
• InChIKey: ZYIDERSYVDUIHN-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.604286
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.49172044
• LogD (pH = 7.4): 0.98972195
• Log P: 1.1968306
• Molar Refractivity: 85.0409 cm^3
• Polarizability: 32.79164 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.15
• LOG S: 0.42
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2