(3S,5S,9S)-5-[(quinolin-6-ylmethyl)amino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione

• ChemBase ID: 325335
• 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)NCc1cc2c(nccc2)cc1)CCC3
• Canonical SMILES: O=C1N2CCC[C@H]2C(=O)N2[C@H]1C[C@@H](C2)NCc1ccc2c(c1)cccn2
• InChI: InChI=1S/C20H22N4O2/c25-19-17-4-2-8-23(17)20(26)18-10-15(12-24(18)19)22-11-13-5-6-16-14(9-13)3-1-7-21-16/h1,3,5-7,9,15,17-18,22H,2,4,8,10-12H2/t15-,17-,18-/m0/s1
• InChIKey: RFKNIYIKMHSWLD-SZMVWBNQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5S,9S)-5-[(quinolin-6-ylmethyl)amino]-1,7-diazatricyclo[7.3.0.0^3,^7]dodecane-2,8-dione
• IUPAC Traditional name: (3S,5S,9S)-5-[(quinolin-6-ylmethyl)amino]-1,7-diazatricyclo[7.3.0.0^3,^7]dodecane-2,8-dione
• Synonyms: (2S,5aS,10aS)-2-[(6-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): -2.4948902
• LogD (pH = 7.4): -0.96370876
• Log P: 0.53242195
• Molar Refractivity: 96.2569 cm^3
• Polarizability: 38.951748 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: -0.97
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3