2-oxo-8-[5-(pyrrolidin-1-yl)pyridazin-3-yl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 656851
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(c1cc(N3CCCC3)cnn1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)c1nncc(c1)N1CCCC1)C(=O)O
• InChI: InChI=1S/C17H23N5O3/c23-15-10-13(16(24)25)17(19-15)3-7-22(8-4-17)14-9-12(11-18-20-14)21-5-1-2-6-21/h9,11,13H,1-8,10H2,(H,19,23)(H,24,25)
• InChIKey: NUFIRKFNSWABAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-8-[5-(pyrrolidin-1-yl)pyridazin-3-yl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 2-oxo-8-[5-(pyrrolidin-1-yl)pyridazin-3-yl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 2-oxo-8-(5-pyrrolidin-1-ylpyridazin-3-yl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6822107
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.7665856
• LogD (pH = 7.4): -2.8442962
• Log P: -2.7654214
• Molar Refractivity: 94.1725 cm^3
• Polarizability: 34.38172 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.02
• LOG S: -2.16
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 3