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

• ChemBase ID: 593923
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: [C@H]12N(C(=O)[C@H]3N(C1=O)CSC3)CCN(C2)C(=O)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)C(=O)N1CCN2[C@H](C1)C(=O)N1[C@H](C2=O)CSC1
• InChI: InChI=1S/C18H21N3O3S/c1-2-12-3-5-13(6-4-12)16(22)19-7-8-20-14(9-19)17(23)21-11-25-10-15(21)18(20)24/h3-6,14-15H,2,7-11H2,1H3/t14-,15+/m1/s1
• InChIKey: KKNAGSOAYLWYFN-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.131937
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.81307787
• LogD (pH = 7.4): 0.8130779
• Log P: 0.8130779
• Molar Refractivity: 95.8258 cm^3
• Polarizability: 36.680088 Å^3
• Polar Surface Area: 60.93 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: 2.4
• LOG S: -0.5
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 1