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

• ChemBase ID: 766484
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(C(=O)c1n[nH]cc1)CC2
• Canonical SMILES: O=C(c1cc[nH]n1)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C17H22N4O4/c22-14(11-1-2-11)21-10-17(9-13(21)16(24)25)4-7-20(8-5-17)15(23)12-3-6-18-19-12/h3,6,11,13H,1-2,4-5,7-10H2,(H,18,19)(H,24,25)
• InChIKey: QYJHEQGAJRHLTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropanecarbonyl-8-(1H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-cyclopropanecarbonyl-8-(1H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-(cyclopropylcarbonyl)-8-(1H-pyrazol-3-ylcarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5091915
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9334034
• LogD (pH = 7.4): -3.323463
• Log P: 0.04977756
• Molar Refractivity: 88.6811 cm^3
• Polarizability: 33.588875 Å^3
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.03
• LOG S: -1.3
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 3