6-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 757523
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C21H26N4O3/c1-23-20(26)10-9-19(22-23)21(27)25-13-16-3-6-17(25)14-24(12-16)11-15-4-7-18(28-2)8-5-15/h4-5,7-10,16-17H,3,6,11-14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: LKDJCLKBOZHDQH-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methylpyridazin-3-one
• Synonyms: 6-{[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2-methylpyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2098006
• LogD (pH = 7.4): 0.5617817
• Log P: 1.5107898
• Molar Refractivity: 107.6919 cm^3
• Polarizability: 40.877193 Å^3
• Polar Surface Area: 65.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.25
• LOG S: -3.51
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4