7-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase ID: 631753
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: c1(n[nH]c2c1CCC2)CN1C(=O)CCC2(C1)COCC2
• Canonical SMILES: O=C1CCC2(CN1Cc1n[nH]c3c1CCC3)COCC2
• InChI: InChI=1S/C15H21N3O2/c19-14-4-5-15(6-7-20-10-15)9-18(14)8-13-11-2-1-3-12(11)16-17-13/h1-10H2,(H,16,17)
• InChIKey: PKVSFRZJTIJVSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC Traditional name: 7-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• Synonyms: 7-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-2-oxa-7-azaspiro[4.5]decan-8-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.415903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60222816
• LogD (pH = 7.4): 0.6023384
• Log P: 0.6023398
• Molar Refractivity: 76.1101 cm^3
• Polarizability: 28.813652 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.69
• LOG S: -2.6
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2