6-(cyclohex-3-ene-1-carbonyl)-3-(2,4-difluorophenyl)-1-(pyridin-2-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 367845
• Molecular Formular: C27H25F2N3O2
• Molecular Mass: 461.5031064
• Monoisotopic Mass: 461.1914835
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)C1CC=CCC1)C2)c1c(cc(cc1)F)F)Cc1ncccc1
• Canonical SMILES: Fc1ccc(c(c1)F)c1cc2CN(CCc2n(c1=O)Cc1ccccn1)C(=O)C1CCC=CC1
• InChI: InChI=1S/C27H25F2N3O2/c28-20-9-10-22(24(29)15-20)23-14-19-16-31(26(33)18-6-2-1-3-7-18)13-11-25(19)32(27(23)34)17-21-8-4-5-12-30-21/h1-2,4-5,8-10,12,14-15,18H,3,6-7,11,13,16-17H2
• InChIKey: UJIQVCIQJFALKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(cyclohex-3-ene-1-carbonyl)-3-(2,4-difluorophenyl)-1-(pyridin-2-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 6-(cyclohex-3-ene-1-carbonyl)-3-(2,4-difluorophenyl)-1-(pyridin-2-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 6-(3-cyclohexen-1-ylcarbonyl)-3-(2,4-difluorophenyl)-1-(2-pyridinylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1485703
• LogD (pH = 7.4): 3.1655917
• Log P: 3.1658132
• Molar Refractivity: 128.1008 cm^3
• Polarizability: 47.3932 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.65
• LOG S: -5.99
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4