(3S,5S,9R)-5-({[4-(propan-2-yl)phenyl]methyl}amino)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione

• ChemBase ID: 355807
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@@H](C2)NCc1ccc(cc1)C(C)C)CCC3
• Canonical SMILES: CC(c1ccc(cc1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@@H]1N(C2=O)CCC1)C
• InChI: InChI=1S/C20H27N3O2/c1-13(2)15-7-5-14(6-8-15)11-21-16-10-18-20(25)22-9-3-4-17(22)19(24)23(18)12-16/h5-8,13,16-18,21H,3-4,9-12H2,1-2H3/t16-,17+,18-/m0/s1
• InChIKey: MDGMTIBSHZMTOZ-KSZLIROESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5S,9R)-5-({[4-(propan-2-yl)phenyl]methyl}amino)-1,7-diazatricyclo[7.3.0.0^3,^7]dodecane-2,8-dione
• IUPAC Traditional name: (3S,5S,9R)-5-{[(4-isopropylphenyl)methyl]amino}-1,7-diazatricyclo[7.3.0.0^3,^7]dodecane-2,8-dione
• Synonyms: (2S,5aR,10aS)-2-[(4-isopropylbenzyl)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): -1.3994263
• LogD (pH = 7.4): 0.09951193
• Log P: 1.6197764
• Molar Refractivity: 96.5264 cm^3
• Polarizability: 37.785286 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.82
• LOG S: -1.59
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3