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

• ChemBase ID: 753247
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@@H](C2)NCc1c2c(nccc2)ccc1)CCC3
• Canonical SMILES: O=C1N2CCC[C@@H]2C(=O)N2[C@H]1C[C@@H](C2)NCc1cccc2c1cccn2
• InChI: InChI=1S/C20H22N4O2/c25-19-17-7-3-9-23(17)20(26)18-10-14(12-24(18)19)22-11-13-4-1-6-16-15(13)5-2-8-21-16/h1-2,4-6,8,14,17-18,22H,3,7,9-12H2/t14-,17+,18-/m0/s1
• InChIKey: DWHFIOWATRXRLW-QGTPRVQTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.172136
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5603712
• LogD (pH = 7.4): -1.1903774
• Log P: 0.53242195
• Molar Refractivity: 96.2569 cm^3
• Polarizability: 38.95247 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.28
• LOG S: -0.78
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3