(4aR,8aS)-6-cyclopentyl-1-{[3-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 724250
• Molecular Formular: C21H27F3N2O
• Molecular Mass: 380.4470896
• Monoisotopic Mass: 380.20754815
• SMILES: N1([C@@H]2[C@@H](CN(CC2)C2CCCC2)CCC1=O)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1Cc1cccc(c1)C(F)(F)F)CCN(C2)C1CCCC1
• InChI: InChI=1S/C21H27F3N2O/c22-21(23,24)17-5-3-4-15(12-17)13-26-19-10-11-25(18-6-1-2-7-18)14-16(19)8-9-20(26)27/h3-5,12,16,18-19H,1-2,6-11,13-14H2/t16-,19+/m1/s1
• InChIKey: YSTTWQYIFXKALG-APWZRJJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-6-cyclopentyl-1-{[3-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aR,8aS)-6-cyclopentyl-1-{[3-(trifluoromethyl)phenyl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aR*,8aS*)-6-cyclopentyl-1-[3-(trifluoromethyl)benzyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.21371128
• LogD (pH = 7.4): 1.1336738
• Log P: 3.6724582
• Molar Refractivity: 99.35 cm^3
• Polarizability: 37.64259 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: 3.69
• LOG S: -3.87
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3