(4aS,8aR)-6-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 346757
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCc3ccccc3)CC2)c(=O)[nH]cnc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccc1)CCN(C2)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C21H24N4O3/c26-19-7-6-16-13-24(21(28)17-12-22-14-23-20(17)27)10-9-18(16)25(19)11-8-15-4-2-1-3-5-15/h1-5,12,14,16,18H,6-11,13H2,(H,22,23,27)/t16-,18+/m0/s1
• InChIKey: LGKBQCPIDWNUHR-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(4-oxo-3H-pyrimidine-5-carbonyl)-1-(2-phenylethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-[(6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]-1-(2-phenylethyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.153498
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20817904
• LogD (pH = 7.4): 0.20154804
• Log P: 0.20826957
• Molar Refractivity: 104.2791 cm^3
• Polarizability: 39.89679 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.01
• LOG S: -3.29
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 4