(4aR,8aS)-1-[2-(diethylamino)ethyl]-6-[3-(3-fluorophenyl)benzoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 320153
• Molecular Formular: C27H34FN3O2
• Molecular Mass: 451.5761632
• Monoisotopic Mass: 451.26350556
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3cc(c4cc(F)ccc4)ccc3)CC2)CCC1=O)CCN(CC)CC
• Canonical SMILES: CCN(CCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C(=O)c1cccc(c1)c1cccc(c1)F)CC
• InChI: InChI=1S/C27H34FN3O2/c1-3-29(4-2)15-16-31-25-13-14-30(19-23(25)11-12-26(31)32)27(33)22-9-5-7-20(17-22)21-8-6-10-24(28)18-21/h5-10,17-18,23,25H,3-4,11-16,19H2,1-2H3/t23-,25+/m1/s1
• InChIKey: VLPVZAVDDLHVKI-NOZRDPDXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-1-[2-(diethylamino)ethyl]-6-[3-(3-fluorophenyl)benzoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aR,8aS)-1-[2-(diethylamino)ethyl]-6-[3-(3-fluorophenyl)benzoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aR*,8aS*)-1-[2-(diethylamino)ethyl]-6-[(3'-fluoro-3-biphenylyl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.11150727
• LogD (pH = 7.4): 1.6990056
• Log P: 3.3186913
• Molar Refractivity: 130.1611 cm^3
• Polarizability: 50.81502 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.23
• LOG S: -3.76
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4