2-methyl-8-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 737734
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1cc(Cn3nccc3)ccc1)CC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C21H28N4O2/c1-23-16-21(13-19(23)20(26)27)6-10-24(11-7-21)14-17-4-2-5-18(12-17)15-25-9-3-8-22-25/h2-5,8-9,12,19H,6-7,10-11,13-16H2,1H3,(H,26,27)
• InChIKey: HRWOSTWVTGSRSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-8-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-methyl-8-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-methyl-8-[3-(1H-pyrazol-1-ylmethyl)benzyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4932709
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.4995556
• LogD (pH = 7.4): -1.7579035
• Log P: -0.72547567
• Molar Refractivity: 116.8822 cm^3
• Polarizability: 40.848568 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.17
• LOG S: -4.96
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5