(4aR,8aR)-2-cyclobutanecarbonyl-7-[(2,4,5-trimethylphenyl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 317102
• Molecular Formular: C23H34N2O2
• Molecular Mass: 370.52826
• Monoisotopic Mass: 370.26202834
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1cc(c(cc1C)C)C)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cc(C)c(cc1C)C)O)C1CCC1
• InChI: InChI=1S/C23H34N2O2/c1-16-11-18(3)20(12-17(16)2)13-24-9-7-23(27)8-10-25(15-21(23)14-24)22(26)19-5-4-6-19/h11-12,19,21,27H,4-10,13-15H2,1-3H3/t21-,23-/m1/s1
• InChIKey: BBVXWEIVBHQDIH-FYYLOGMGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-cyclobutanecarbonyl-7-[(2,4,5-trimethylphenyl)methyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-cyclobutanecarbonyl-7-[(2,4,5-trimethylphenyl)methyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-(cyclobutylcarbonyl)-7-(2,4,5-trimethylbenzyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.38858
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13658923
• LogD (pH = 7.4): 1.4706392
• Log P: 3.0488997
• Molar Refractivity: 110.2171 cm^3
• Polarizability: 42.57128 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -4.39
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3