(4aS,8aS)-2-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 642738
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: c1(oc(nn1)C1CCC1)N1C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: O[C@@]12CCNC[C@H]2CN(CC1)c1nnc(o1)C1CCC1
• InChI: InChI=1S/C14H22N4O2/c19-14-4-6-15-8-11(14)9-18(7-5-14)13-17-16-12(20-13)10-2-1-3-10/h10-11,15,19H,1-9H2/t11-,14-/m0/s1
• InChIKey: PTMLYCDVYJPARZ-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-octahydro-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.389469
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3274677
• LogD (pH = 7.4): -2.2812052
• Log P: -0.14590518
• Molar Refractivity: 76.2531 cm^3
• Polarizability: 28.599913 Å^3
• Polar Surface Area: 74.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.22
• LOG S: -0.04
• Polar Surface Area: 74.42 Å^2
• Rotatable Bonds: 2