8-[2-(4-chloro-1H-pyrazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 683303
• Molecular Formular: C13H17ClN4O3
• Molecular Mass: 312.75208
• Monoisotopic Mass: 312.0989181
• SMILES: n1(ncc(c1)Cl)CC(=O)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)Cn1ncc(c1)Cl
• InChI: InChI=1S/C13H17ClN4O3/c14-10-6-16-18(7-10)8-11(19)17-4-1-2-13(3-5-17)9-15-12(20)21-13/h6-7H,1-5,8-9H2,(H,15,20)
• InChIKey: ZSGLWYKODWAYCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(4-chloro-1H-pyrazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-[2-(4-chloropyrazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-[(4-chloro-1H-pyrazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.614997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.042453025
• LogD (pH = 7.4): 0.04246285
• Log P: 0.04246535
• Molar Refractivity: 86.4808 cm^3
• Polarizability: 29.266035 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.16
• LOG S: -2.47
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 2