benzyl (3R,9R)-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxylate

• ChemBase ID: 356117
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: [C@H]12N(C(=O)[C@@H]3N(C1=O)CCC3)CCN(C2)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(N1CCN2[C@H](C1)C(=O)N1[C@@H](C2=O)CCC1)OCc1ccccc1
• InChI: InChI=1S/C18H21N3O4/c22-16-14-7-4-8-20(14)17(23)15-11-19(9-10-21(15)16)18(24)25-12-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2/t14-,15-/m1/s1
• InChIKey: CKGMHFMFZLNZAB-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (3R,9R)-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-11-carboxylate
• IUPAC Traditional name: benzyl (3R,9R)-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-11-carboxylate
• Synonyms: benzyl (6aR,11aR)-6,11-dioxooctahydro-6H-pyrazino[1,2-a]pyrrolo[1,2-d]pyrazine-2(1H)-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.265759
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.48427385
• LogD (pH = 7.4): 0.48427385
• Log P: 0.48427385
• Molar Refractivity: 88.9895 cm^3
• Polarizability: 34.61537 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.62
• LOG S: -1.52
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3