(3R,9R)-11-(3-methylbutyl)-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

• ChemBase ID: 557027
• Molecular Formular: C14H23N3O2S
• Molecular Mass: 297.41632
• Monoisotopic Mass: 297.15109799
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1CSC2)CCN(C3)CCC(C)C
• Canonical SMILES: CC(CCN1CCN2[C@H](C1)C(=O)N1[C@H](C2=O)CSC1)C
• InChI: InChI=1S/C14H23N3O2S/c1-10(2)3-4-15-5-6-16-11(7-15)13(18)17-9-20-8-12(17)14(16)19/h10-12H,3-9H2,1-2H3/t11-,12+/m1/s1
• InChIKey: AWQAELAGGBXCEC-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,9R)-11-(3-methylbutyl)-5-thia-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• IUPAC Traditional name: (3R,9R)-11-(3-methylbutyl)-5-thia-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• Synonyms: (5aR,11aR)-7-(3-methylbutyl)tetrahydro-1H-pyrazino[1,2-a][1,3]thiazolo[3,4-d]pyrazine-5,11(5aH,11aH)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.340464
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6829073
• LogD (pH = 7.4): -0.015398038
• Log P: 0.38493723
• Molar Refractivity: 79.6641 cm^3
• Polarizability: 31.36143 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.75
• LOG S: 1.55
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2