6-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 668263
• Molecular Formular: C14H22N4O3
• Molecular Mass: 294.34948
• Monoisotopic Mass: 294.16919058
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C14H22N4O3/c1-16(2)6-10-7-18(8-11(10)9-19)14(21)12-4-5-13(20)17(3)15-12/h4-5,10-11,19H,6-9H2,1-3H3/t10-,11-/m1/s1
• InChIKey: FYRDALLITGPKLV-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylpyridazin-3-one
• Synonyms: 6-{[(3R*,4R*)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)-1-pyrrolidinyl]carbonyl}-2-methyl-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417323
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.7124147
• LogD (pH = 7.4): -3.2296758
• Log P: -1.418972
• Molar Refractivity: 80.6154 cm^3
• Polarizability: 30.155624 Å^3
• Polar Surface Area: 76.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -2.88
• LOG S: -0.2
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4