2-{2-[(4aR,8aR)-6-(3-methylbutyl)-decahydro-1,6-naphthyridin-1-yl]-2-oxoethyl}-4-benzyl-1,2-dihydrophthalazin-1-one

• ChemBase ID: 682618
• Molecular Formular: C30H38N4O2
• Molecular Mass: 486.64832
• Monoisotopic Mass: 486.29947648
• SMILES: n1(nc(c2c(c1=O)cccc2)Cc1ccccc1)CC(=O)N1[C@H]2[C@@H](CN(CC2)CCC(C)C)CCC1
• Canonical SMILES: CC(CCN1CC[C@@H]2[C@@H](C1)CCCN2C(=O)Cn1nc(Cc2ccccc2)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C30H38N4O2/c1-22(2)14-17-32-18-15-28-24(20-32)11-8-16-33(28)29(35)21-34-30(36)26-13-7-6-12-25(26)27(31-34)19-23-9-4-3-5-10-23/h3-7,9-10,12-13,22,24,28H,8,11,14-21H2,1-2H3/t24-,28-/m1/s1
• InChIKey: GDAUVUONALRJHN-UFHPHHKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4aR,8aR)-6-(3-methylbutyl)-decahydro-1,6-naphthyridin-1-yl]-2-oxoethyl}-4-benzyl-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-{2-[(4aR,8aR)-6-(3-methylbutyl)-octahydro-1,6-naphthyridin-1-yl]-2-oxoethyl}-4-benzylphthalazin-1-one
• Synonyms: 4-benzyl-2-{2-[(4aR*,8aR*)-6-(3-methylbutyl)octahydro-1,6-naphthyridin-1(2H)-yl]-2-oxoethyl}-1(2H)-phthalazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.578544
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.64698476
• LogD (pH = 7.4): 1.6163833
• Log P: 4.0995264
• Molar Refractivity: 144.4742 cm^3
• Polarizability: 55.32826 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.65
• LOG S: -6.02
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6