8-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 820990
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1n[nH]c(c1)C(C)(C)C)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)Cc1n[nH]c(c1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C17H26N4O3/c1-16(2,3)13-8-11(19-20-13)10-21-6-4-17(5-7-21)12(15(23)24)9-14(22)18-17/h8,12H,4-7,9-10H2,1-3H3,(H,18,22)(H,19,20)(H,23,24)
• InChIKey: PMTJWNZDNPAPFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5427868
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.3395479
• LogD (pH = 7.4): -2.7166748
• Log P: -2.3413382
• Molar Refractivity: 90.0057 cm^3
• Polarizability: 34.66682 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.05
• LOG S: -2.99
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 4