8-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 421916
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC2(OC(=O)N(C2)CC)CC1
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H22N4O3/c1-2-19-10-16(23-15(19)22)6-8-20(9-7-16)14(21)13-11-4-3-5-12(11)17-18-13/h2-10H2,1H3,(H,17,18)
• InChIKey: RGIVKZMEWRRHRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-ethyl-8-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.947272
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7150911
• LogD (pH = 7.4): 0.7150949
• Log P: 0.7150951
• Molar Refractivity: 85.173 cm^3
• Polarizability: 31.720732 Å^3
• Polar Surface Area: 78.53 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: 0.23
• LOG S: -3.03
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 2