(3S,5S,9R)-5-(benzylamino)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione

• ChemBase ID: 836851
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@@H](C2)NCc1ccccc1)CCC3
• Canonical SMILES: O=C1N2CCC[C@@H]2C(=O)N2[C@H]1C[C@@H](C2)NCc1ccccc1
• InChI: InChI=1S/C17H21N3O2/c21-16-14-7-4-8-19(14)17(22)15-9-13(11-20(15)16)18-10-12-5-2-1-3-6-12/h1-3,5-6,13-15,18H,4,7-11H2/t13-,14+,15-/m0/s1
• InChIKey: BBDHDCDJMIIISV-ZNMIVQPWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5S,9R)-5-(benzylamino)-1,7-diazatricyclo[7.3.0.0^3,^7]dodecane-2,8-dione
• IUPAC Traditional name: (3S,5S,9R)-5-(benzylamino)-1,7-diazatricyclo[7.3.0.0^3,^7]dodecane-2,8-dione
• Synonyms: (2S,5aR,10aS)-2-(benzylamino)octahydro-5H,10H-dipyrrolo[1,2-a:1',2'-d]pyrazine-5,10-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.172136
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6340606
• LogD (pH = 7.4): -1.1213124
• Log P: 0.37476727
• Molar Refractivity: 82.3356 cm^3
• Polarizability: 32.342976 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.39
• LOG S: -0.33
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3