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

• ChemBase ID: 407805
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1n[nH]c(c1)C(C)(C)C)CC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C18H30N4O2/c1-17(2,3)15-9-13(19-20-15)11-22-7-5-18(6-8-22)10-14(16(23)24)21(4)12-18/h9,14H,5-8,10-12H2,1-4H3,(H,19,20)(H,23,24)
• InChIKey: LAEUMOWSNNDJOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6875674
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2737753
• LogD (pH = 7.4): -1.5203445
• Log P: -0.934856
• Molar Refractivity: 95.0748 cm^3
• Polarizability: 36.786495 Å^3
• Polar Surface Area: 72.46 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: 1.4
• LOG S: -4.91
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4