4-{2-[(4aR,8aS)-6-(2-fluorobenzoyl)-decahydro-1,6-naphthyridin-1-yl]-2-oxoethyl}-7-methyl-2H-chromen-2-one

• ChemBase ID: 650592
• Molecular Formular: C27H27FN2O4
• Molecular Mass: 462.5126832
• Monoisotopic Mass: 462.19548557
• SMILES: C(=O)(N1C[C@@H]2[C@@H](N(C(=O)Cc3c4c(oc(=O)c3)cc(cc4)C)CCC2)CC1)c1c(F)cccc1
• Canonical SMILES: Cc1ccc2c(c1)oc(=O)cc2CC(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)c1ccccc1F
• InChI: InChI=1S/C27H27FN2O4/c1-17-8-9-20-19(15-26(32)34-24(20)13-17)14-25(31)30-11-4-5-18-16-29(12-10-23(18)30)27(33)21-6-2-3-7-22(21)28/h2-3,6-9,13,15,18,23H,4-5,10-12,14,16H2,1H3/t18-,23+/m1/s1
• InChIKey: UMSMOYQGCKXBSQ-JPYJTQIMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(4aR,8aS)-6-(2-fluorobenzoyl)-decahydro-1,6-naphthyridin-1-yl]-2-oxoethyl}-7-methyl-2H-chromen-2-one
• IUPAC Traditional name: 4-{2-[(4aR,8aS)-6-(2-fluorobenzoyl)-octahydro-1,6-naphthyridin-1-yl]-2-oxoethyl}-7-methylchromen-2-one
• Synonyms: 4-{2-[(4aR*,8aS*)-6-(2-fluorobenzoyl)octahydro-1,6-naphthyridin-1(2H)-yl]-2-oxoethyl}-7-methyl-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0618474
• LogD (pH = 7.4): 3.0618482
• Log P: 3.0618482
• Molar Refractivity: 126.6488 cm^3
• Polarizability: 47.74141 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.23
• LOG S: -4.83
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 3