(4aR,8aR)-2-cyclobutanecarbonyl-7-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 550889
• Molecular Formular: C20H32N4O2
• Molecular Mass: 360.49368
• Monoisotopic Mass: 360.25252628
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1cn(nc1)C(C)C)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cnn(c1)C(C)C)O)C1CCC1
• InChI: InChI=1S/C20H32N4O2/c1-15(2)24-12-16(10-21-24)11-22-8-6-20(26)7-9-23(14-18(20)13-22)19(25)17-4-3-5-17/h10,12,15,17-18,26H,3-9,11,13-14H2,1-2H3/t18-,20-/m1/s1
• InChIKey: LRCAZPROBNQJFO-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-cyclobutanecarbonyl-7-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-cyclobutanecarbonyl-7-[(1-isopropylpyrazol-4-yl)methyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-(cyclobutylcarbonyl)-7-[(1-isopropyl-1H-pyrazol-4-yl)methyl]octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388577
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5652034
• LogD (pH = 7.4): 0.16514987
• Log P: 0.70987856
• Molar Refractivity: 113.1643 cm^3
• Polarizability: 39.531925 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.37
• LOG S: -2.14
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4