(4aS,8aR)-1-(2-methylpropyl)-6-(2-propylpyridine-4-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 487217
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cc(ncc3)CCC)CC2)CCC1=O)CC(C)C
• Canonical SMILES: CCCc1nccc(c1)C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CC(C)C
• InChI: InChI=1S/C21H31N3O2/c1-4-5-18-12-16(8-10-22-18)21(26)23-11-9-19-17(14-23)6-7-20(25)24(19)13-15(2)3/h8,10,12,15,17,19H,4-7,9,11,13-14H2,1-3H3/t17-,19+/m0/s1
• InChIKey: FAMFXUJDEFCYDG-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(2-methylpropyl)-6-(2-propylpyridine-4-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(2-methylpropyl)-6-(2-propylpyridine-4-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-isobutyl-6-(2-propylisonicotinoyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0902717
• LogD (pH = 7.4): 2.0994902
• Log P: 2.099609
• Molar Refractivity: 102.6989 cm^3
• Polarizability: 39.560436 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.2
• LOG S: -3.69
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5