1-[(4aR,8aR)-7-(5-acetyl-4-methylpyrimidin-2-yl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]ethan-1-one

• ChemBase ID: 526141
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: c1(N2C[C@H]3[C@@](CC2)(CCN(C3)C(=O)C)O)nc(c(cn1)C(=O)C)C
• Canonical SMILES: CC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)c1ncc(c(n1)C)C(=O)C)O
• InChI: InChI=1S/C17H24N4O3/c1-11-15(12(2)22)8-18-16(19-11)21-7-5-17(24)4-6-20(13(3)23)9-14(17)10-21/h8,14,24H,4-7,9-10H2,1-3H3/t14-,17-/m0/s1
• InChIKey: AEVPLQBIXGHUHD-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aR)-7-(5-acetyl-4-methylpyrimidin-2-yl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[(4aR,8aR)-7-(5-acetyl-4-methylpyrimidin-2-yl)-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
• Synonyms: 1-{2-[(4aR*,8aR*)-7-acetyl-4a-hydroxyoctahydro-2,7-naphthyridin-2(1H)-yl]-4-methylpyrimidin-5-yl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.368692
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1061163
• LogD (pH = 7.4): -1.1048057
• Log P: -1.1047889
• Molar Refractivity: 90.5838 cm^3
• Polarizability: 34.019695 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.77
• LOG S: -2.28
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 2