(4aS,8aR)-6-[(5-methoxy-1H-indazol-3-yl)methyl]-1-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 511056
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: N1([C@H]2[C@H](CN(Cc3n[nH]c4c3cc(cc4)OC)CC2)CCC1=O)CCC(C)C
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)CN1CC[C@@H]2[C@H](C1)CCC(=O)N2CCC(C)C
• InChI: InChI=1S/C22H32N4O2/c1-15(2)8-11-26-21-9-10-25(13-16(21)4-7-22(26)27)14-20-18-12-17(28-3)5-6-19(18)23-24-20/h5-6,12,15-16,21H,4,7-11,13-14H2,1-3H3,(H,23,24)/t16-,21+/m0/s1
• InChIKey: ULRPIOKGZDMKAU-HRAATJIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-[(5-methoxy-1H-indazol-3-yl)methyl]-1-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-[(5-methoxy-1H-indazol-3-yl)methyl]-1-(3-methylbutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-[(5-methoxy-1H-indazol-3-yl)methyl]-1-(3-methylbutyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.078382
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7180346E-4
• LogD (pH = 7.4): 1.7356621
• Log P: 2.2976885
• Molar Refractivity: 111.3414 cm^3
• Polarizability: 44.219467 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.31
• LOG S: -4.83
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6