6-{3-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one

• ChemBase ID: 378502
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(C(=O)CCc1n[nH]c(=O)cc1)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)CCc1ccc(=O)[nH]n1)O
• InChI: InChI=1S/C17H25N3O4/c1-16(24-2)11-13(21)17(16)7-9-20(10-8-17)15(23)6-4-12-3-5-14(22)19-18-12/h3,5,13,21H,4,6-11H2,1-2H3,(H,19,22)/t13-,16+/m1/s1
• InChIKey: GFXUWBWQGIWBMA-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-{3-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-3-oxopropyl}-2H-pyridazin-3-one
• Synonyms: 6-{3-[(1S*,3R*)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]non-7-yl]-3-oxopropyl}-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.502793
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0240673
• LogD (pH = 7.4): -1.0243667
• Log P: -1.0240632
• Molar Refractivity: 89.2876 cm^3
• Polarizability: 34.133617 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.64
• LOG S: -2.41
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 4