8-(1-methyl-1H-pyrazole-3-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 863716
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: c1(nn(cc1)C)C(=O)N1CCC2(OC(=O)N(C2)C(CCC)C)CC1
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1ccn(n1)C)C
• InChI: InChI=1S/C17H26N4O3/c1-4-5-13(2)21-12-17(24-16(21)23)7-10-20(11-8-17)15(22)14-6-9-19(3)18-14/h6,9,13H,4-5,7-8,10-12H2,1-3H3
• InChIKey: SYDSTVIBKVRLLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1-methyl-1H-pyrazole-3-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-(1-methylpyrazole-3-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-(1-methylbutyl)-8-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4506567
• LogD (pH = 7.4): 1.450658
• Log P: 1.4506581
• Molar Refractivity: 101.0201 cm^3
• Polarizability: 34.33797 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.37
• LOG S: -1.96
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4