8-(1-methyl-1H-pyrazole-3-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 464076
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: c1(nn(cc1)C)C(=O)N1CCC2(CN(C(C(=O)O)C2)CCC)CC1
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1ccn(n1)C
• InChI: InChI=1S/C17H26N4O3/c1-3-7-21-12-17(11-14(21)16(23)24)5-9-20(10-6-17)15(22)13-4-8-19(2)18-13/h4,8,14H,3,5-7,9-12H2,1-2H3,(H,23,24)
• InChIKey: URUHVTKBRSGJID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1-methyl-1H-pyrazole-3-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-(1-methylpyrazole-3-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3245028
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.684745
• LogD (pH = 7.4): -1.6849496
• Log P: -1.6847345
• Molar Refractivity: 101.4993 cm^3
• Polarizability: 34.469128 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.89
• LOG S: -4.26
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4