(4aS,8aS)-2-cyclobutanecarbonyl-7-(pyridine-4-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 431564
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: N1(C(=O)c2ccncc2)C[C@H]2[C@](CCN(C(=O)C3CCC3)C2)(CC1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1ccncc1)O)C1CCC1
• InChI: InChI=1S/C19H25N3O3/c23-17(14-2-1-3-14)21-10-6-19(25)7-11-22(13-16(19)12-21)18(24)15-4-8-20-9-5-15/h4-5,8-9,14,16,25H,1-3,6-7,10-13H2/t16-,19-/m0/s1
• InChIKey: UYIQMQKVHGWFME-LPHOPBHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-cyclobutanecarbonyl-7-(pyridine-4-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-cyclobutanecarbonyl-7-(pyridine-4-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-(cyclobutylcarbonyl)-7-isonicotinoyloctahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.386892
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3553082
• LogD (pH = 7.4): -0.35247752
• Log P: -0.35244122
• Molar Refractivity: 93.2657 cm^3
• Polarizability: 35.87483 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.64
• LOG S: -2.47
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 2