(4aR,8aR)-2-(pyrrolidine-1-carbonyl)-7-(quinoxalin-2-yl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 732590
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: C(=O)(N1C[C@@H]2[C@](CC1)(CCN(c1nc3c(nc1)cccc3)C2)O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)N1CC[C@]2([C@@H](C1)CN(CC2)c1cnc2c(n1)cccc2)O
• InChI: InChI=1S/C21H27N5O2/c27-20(24-9-3-4-10-24)26-12-8-21(28)7-11-25(14-16(21)15-26)19-13-22-17-5-1-2-6-18(17)23-19/h1-2,5-6,13,16,28H,3-4,7-12,14-15H2/t16-,21-/m1/s1
• InChIKey: OKHJGBHIXSMHPY-IIBYNOLFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-(pyrrolidine-1-carbonyl)-7-(quinoxalin-2-yl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-(pyrrolidine-1-carbonyl)-7-(quinoxalin-2-yl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-(pyrrolidin-1-ylcarbonyl)-7-quinoxalin-2-yloctahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.386914
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.88992864
• LogD (pH = 7.4): 0.8908007
• Log P: 0.8908119
• Molar Refractivity: 106.6962 cm^3
• Polarizability: 41.905613 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.95
• LOG S: -2.79
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 1