8-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 641374
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC2(CN(C(C(=O)O)C2)CCC)CC1
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H28N4O3/c1-2-8-23-12-19(11-15(23)18(25)26)6-9-22(10-7-19)17(24)16-13-4-3-5-14(13)20-21-16/h15H,2-12H2,1H3,(H,20,21)(H,25,26)
• InChIKey: NJQUKKABXKAIQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-propyl-8-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3901204
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0366461
• LogD (pH = 7.4): -1.0368463
• Log P: -1.0366325
• Molar Refractivity: 99.196 cm^3
• Polarizability: 37.34382 Å^3
• Polar Surface Area: 89.53 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: 0.38
• LOG S: -4.22
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4