1-[(4aR,8aS)-6-(pyridine-2-carbonyl)-decahydro-1,6-naphthyridin-1-yl]-2-cyclohexylethan-1-one

• ChemBase ID: 382293
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: N1(C(=O)CC2CCCCC2)[C@@H]2[C@@H](CN(C(=O)c3ncccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)c1ccccn1)CC1CCCCC1
• InChI: InChI=1S/C22H31N3O2/c26-21(15-17-7-2-1-3-8-17)25-13-6-9-18-16-24(14-11-20(18)25)22(27)19-10-4-5-12-23-19/h4-5,10,12,17-18,20H,1-3,6-9,11,13-16H2/t18-,20+/m1/s1
• InChIKey: CXLVWVBFJHRFDE-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aS)-6-(pyridine-2-carbonyl)-decahydro-1,6-naphthyridin-1-yl]-2-cyclohexylethan-1-one
• IUPAC Traditional name: 1-[(4aR,8aS)-6-(pyridine-2-carbonyl)-octahydro-1,6-naphthyridin-1-yl]-2-cyclohexylethanone
• Synonyms: (4aR*,8aS*)-1-(cyclohexylacetyl)-6-(2-pyridinylcarbonyl)decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4455607
• LogD (pH = 7.4): 2.4455793
• Log P: 2.4455795
• Molar Refractivity: 105.1863 cm^3
• Polarizability: 40.756485 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.05
• LOG S: -4.38
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3