2-{2-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-oxoethyl}-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 691658
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C18H24N4O2/c23-17-9-16(20-7-3-4-8-20)10-19-22(17)13-18(24)21-11-14-5-1-2-6-15(14)12-21/h1-2,9-10,14-15H,3-8,11-13H2/t14-,15+
• InChIKey: GNPZQUVUCKDBQD-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-oxoethyl}-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-{2-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl}-5-(pyrrolidin-1-yl)pyridazin-3-one
• Synonyms: 2-{2-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-2-oxoethyl}-5-pyrrolidin-1-ylpyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.610162
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3257493
• LogD (pH = 7.4): 0.32574958
• Log P: 0.3257496
• Molar Refractivity: 94.7936 cm^3
• Polarizability: 34.781235 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.15
• LOG S: -2.58
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3