(4aR,8aR)-2-cyclobutanecarbonyl-7-[(3-methylphenyl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 852482
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1cc(ccc1)C)O
• Canonical SMILES: Cc1cccc(c1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCC1)O
• InChI: InChI=1S/C21H30N2O2/c1-16-4-2-5-17(12-16)13-22-10-8-21(25)9-11-23(15-19(21)14-22)20(24)18-6-3-7-18/h2,4-5,12,18-19,25H,3,6-11,13-15H2,1H3/t19-,21-/m1/s1
• InChIKey: KZTMGBUYZJTNQG-TZIWHRDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-cyclobutanecarbonyl-7-[(3-methylphenyl)methyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-cyclobutanecarbonyl-7-[(3-methylphenyl)methyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-(cyclobutylcarbonyl)-7-(3-methylbenzyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388578
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0289242
• LogD (pH = 7.4): 0.6649834
• Log P: 2.0220568
• Molar Refractivity: 100.1347 cm^3
• Polarizability: 39.041256 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: 2.0
• LOG S: -3.4
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3