7-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 861496
• Molecular Formular: C15H16N4O3S
• Molecular Mass: 332.37754
• Monoisotopic Mass: 332.09431139
• SMILES: c1(c(n[nH]c1)c1sccc1)C(=O)N1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1c[nH]nc1c1cccs1
• InChI: InChI=1S/C15H16N4O3S/c20-13(10-7-17-18-12(10)11-3-1-6-23-11)19-5-2-4-15(9-19)8-16-14(21)22-15/h1,3,6-7H,2,4-5,8-9H2,(H,16,21)(H,17,18)
• InChIKey: QEQTWHWIBYDIKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-{[3-(2-thienyl)-1H-pyrazol-4-yl]carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.089363
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2444915
• LogD (pH = 7.4): 1.2358837
• Log P: 1.2446082
• Molar Refractivity: 84.4203 cm^3
• Polarizability: 32.990593 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.53
• LOG S: -2.08
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 2