(3S,5S,9S)-5-{[(3-methylphenyl)methyl]amino}-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione

• ChemBase ID: 526080
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: N12C(=O)[C@H]3N(C(=O)[C@@H]1C[C@@H](C2)NCc1cc(ccc1)C)CCC3
• Canonical SMILES: Cc1cccc(c1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@H]1N(C2=O)CCC1
• InChI: InChI=1S/C18H23N3O2/c1-12-4-2-5-13(8-12)10-19-14-9-16-18(23)20-7-3-6-15(20)17(22)21(16)11-14/h2,4-5,8,14-16,19H,3,6-7,9-11H2,1H3/t14-,15-,16-/m0/s1
• InChIKey: HCPPDVAOUYDSMB-JYJNAYRXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5S,9S)-5-{[(3-methylphenyl)methyl]amino}-1,7-diazatricyclo[7.3.0.0^3,^7]dodecane-2,8-dione
• IUPAC Traditional name: (3S,5S,9S)-5-{[(3-methylphenyl)methyl]amino}-1,7-diazatricyclo[7.3.0.0^3,^7]dodecane-2,8-dione
• Synonyms: (2S,5aS,10aS)-2-[(3-methylbenzyl)amino]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): -2.1322143
• LogD (pH = 7.4): -0.6349298
• Log P: 0.88818866
• Molar Refractivity: 87.3768 cm^3
• Polarizability: 34.105995 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: 1.89
• LOG S: -0.81
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3