2-methyl-6-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 672581
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: N1(C(=O)c2nn(c(=O)cc2)C)[C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: O=C(N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C21H24N4O2/c1-23-18(26)8-7-17(22-23)21(27)25-13-16(14-5-3-2-4-6-14)20-19(25)15-9-11-24(20)12-10-15/h2-8,15-16,19-20H,9-13H2,1H3/t16-,19-,20-/m1/s1
• InChIKey: KYVLCQARGWOJCY-NSISKUIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-methyl-6-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]pyridazin-3-one
• Synonyms: 2-methyl-6-{[(2R*,3S*,6R*)-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]carbonyl}-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2968863
• LogD (pH = 7.4): 0.4715215
• Log P: 1.4637605
• Molar Refractivity: 103.7929 cm^3
• Polarizability: 39.46701 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.68
• LOG S: -2.44
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 2