2-oxo-8-[(1-propyl-1H-pyrazol-4-yl)sulfonyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 495672
• Molecular Formular: C15H22N4O5S
• Molecular Mass: 370.42398
• Monoisotopic Mass: 370.13109082
• SMILES: S(=O)(=O)(c1cn(nc1)CCC)N1CCC2(C(C(=O)O)CC(=O)N2)CC1
• Canonical SMILES: CCCn1ncc(c1)S(=O)(=O)N1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C15H22N4O5S/c1-2-5-18-10-11(9-16-18)25(23,24)19-6-3-15(4-7-19)12(14(21)22)8-13(20)17-15/h9-10,12H,2-8H2,1H3,(H,17,20)(H,21,22)
• InChIKey: OKCPZDHWOSZDGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-8-[(1-propyl-1H-pyrazol-4-yl)sulfonyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 2-oxo-8-(1-propylpyrazol-4-ylsulfonyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 2-oxo-8-[(1-propyl-1H-pyrazol-4-yl)sulfonyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3250973
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.2663925
• LogD (pH = 7.4): -4.5275464
• Log P: -1.1067328
• Molar Refractivity: 99.8817 cm^3
• Polarizability: 34.90553 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.47
• LOG S: -2.81
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 4