2-[1-methyl-4-(6-methylpyridazin-3-yl)-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl]acetic acid

• ChemBase ID: 326398
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: N1(c2nnc(cc2)C)CC2(N(CC1)C)CCN(C(=O)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCC2(CCC1=O)CN(CCN2C)c1ccc(nn1)C
• InChI: InChI=1S/C17H25N5O3/c1-13-3-4-14(19-18-13)22-10-9-20(2)17(12-22)6-5-15(23)21(8-7-17)11-16(24)25/h3-4H,5-12H2,1-2H3,(H,24,25)
• InChIKey: YRFRQGHFSCBSAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-methyl-4-(6-methylpyridazin-3-yl)-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl]acetic acid
• IUPAC Traditional name: [1-methyl-4-(6-methylpyridazin-3-yl)-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl]acetic acid
• Synonyms: [1-methyl-4-(6-methyl-3-pyridazinyl)-10-oxo-1,4,9-triazaspiro[5.6]dodec-9-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.342449
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.2905684
• LogD (pH = 7.4): -3.328256
• Log P: -3.2823894
• Molar Refractivity: 94.8435 cm^3
• Polarizability: 35.396236 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.1
• LOG S: -3.13
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 3