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

• ChemBase ID: 584474
• Molecular Formular: C22H31FN2O
• Molecular Mass: 358.4927432
• Monoisotopic Mass: 358.24204184
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(F)cccc3)CC2)CCC1=O)CC1CCCCC1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1CC1CCCCC1)CCN(C2)Cc1ccccc1F
• InChI: InChI=1S/C22H31FN2O/c23-20-9-5-4-8-18(20)15-24-13-12-21-19(16-24)10-11-22(26)25(21)14-17-6-2-1-3-7-17/h4-5,8-9,17,19,21H,1-3,6-7,10-16H2/t19-,21+/m1/s1
• InChIKey: VLQFLWOHJYQGTM-CTNGQTDRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0498837
• LogD (pH = 7.4): 2.8239884
• Log P: 3.696893
• Molar Refractivity: 102.9245 cm^3
• Polarizability: 39.987213 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: 4.38
• LOG S: -2.33
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4