(4aS,8aR)-6-[(4-fluoro-2-methylphenyl)methyl]-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 460040
• Molecular Formular: C23H28FN3O
• Molecular Mass: 381.4863232
• Monoisotopic Mass: 381.22164075
• SMILES: N1([C@H]2[C@H](CN(Cc3c(cc(cc3)F)C)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: Fc1ccc(c(c1)C)CN1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccn1
• InChI: InChI=1S/C23H28FN3O/c1-17-14-20(24)7-5-18(17)15-26-12-10-22-19(16-26)6-8-23(28)27(22)13-9-21-4-2-3-11-25-21/h2-5,7,11,14,19,22H,6,8-10,12-13,15-16H2,1H3/t19-,22+/m0/s1
• InChIKey: VSLVBHBGALXXBS-SIKLNZKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-[(4-fluoro-2-methylphenyl)methyl]-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-[(4-fluoro-2-methylphenyl)methyl]-1-[2-(pyridin-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-(4-fluoro-2-methylbenzyl)-1-(2-pyridin-2-ylethyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.109603494
• LogD (pH = 7.4): 1.6540415
• Log P: 2.9213166
• Molar Refractivity: 108.8536 cm^3
• Polarizability: 41.96808 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0

供应商提供(Chembridge)

• Log P: 3.06
• LOG S: -3.29
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0