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

• ChemBase ID: 581640
• Molecular Formular: C17H19N3O4S
• Molecular Mass: 361.41546
• Monoisotopic Mass: 361.1096271
• SMILES: [C@H]12N(C(=O)[C@H]3N(C1=O)CSC3)CCN(C(=O)c1c(OC)cccc1)C2
• Canonical SMILES: COc1ccccc1C(=O)N1CCN2[C@H](C1)C(=O)N1[C@H](C2=O)CSC1
• InChI: InChI=1S/C17H19N3O4S/c1-24-14-5-3-2-4-11(14)15(21)18-6-7-19-12(8-18)16(22)20-10-25-9-13(20)17(19)23/h2-5,12-13H,6-10H2,1H3/t12-,13+/m1/s1
• InChIKey: QYJWDWNJHCKKLE-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 1.59
• LOG S: 0.45
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 1
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -0.30258343
• LogD (pH = 7.4): -0.30258337
• Log P: -0.30258337
• Molar Refractivity: 92.6468 cm^3
• Polarizability: 35.638397 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 17.131895
• H Acceptors: 4
• H Donor: 0