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

• ChemBase ID: 701083
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: [C@H]12N(C(=O)[C@@H]3N(C1=O)CCC3)CCN(C(=O)NCc1ccccc1)C2
• Canonical SMILES: O=C(N1CCN2[C@H](C1)C(=O)N1[C@@H](C2=O)CCC1)NCc1ccccc1
• InChI: InChI=1S/C18H22N4O3/c23-16-14-7-4-8-21(14)17(24)15-12-20(9-10-22(15)16)18(25)19-11-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2,(H,19,25)/t14-,15-/m1/s1
• InChIKey: GXSADWWHGPIHAO-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.997076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24488677
• LogD (pH = 7.4): -0.24488676
• Log P: -0.24488674
• Molar Refractivity: 90.9393 cm^3
• Polarizability: 35.044094 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.49
• LOG S: -1.91
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 2