(4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 577096
• Molecular Formular: C19H27FN2O
• Molecular Mass: 318.4288832
• Monoisotopic Mass: 318.21074171
• SMILES: N1([C@@H]2[C@@H](CN(CC2)CC(C)C)CCC1=O)Cc1ccc(F)cc1
• Canonical SMILES: CC(CN1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1ccc(cc1)F)C
• InChI: InChI=1S/C19H27FN2O/c1-14(2)11-21-10-9-18-16(13-21)5-8-19(23)22(18)12-15-3-6-17(20)7-4-15/h3-4,6-7,14,16,18H,5,8-13H2,1-2H3/t16-,18+/m1/s1
• InChIKey: FHGPGSLMSUIISK-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aR*,8aS*)-1-(4-fluorobenzyl)-6-isobutyloctahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.62175864
• LogD (pH = 7.4): 0.3755121
• Log P: 2.8269129
• Molar Refractivity: 90.9237 cm^3
• Polarizability: 35.19172 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.19
• LOG S: -2.31
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3