8-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 641289
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N1CCC2(CN(C(=O)C2)CC=C(C)C)CC1
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)C(=O)c1[nH]nc(c1)C1CC1)C
• InChI: InChI=1S/C20H28N4O2/c1-14(2)5-8-24-13-20(12-18(24)25)6-9-23(10-7-20)19(26)17-11-16(21-22-17)15-3-4-15/h5,11,15H,3-4,6-10,12-13H2,1-2H3,(H,21,22)
• InChIKey: VXRYJSOBUIDFKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-2-(3-methyl-2-buten-1-yl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.687529
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.207693
• LogD (pH = 7.4): 1.2056298
• Log P: 1.2078105
• Molar Refractivity: 102.1647 cm^3
• Polarizability: 38.15552 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.26
• LOG S: -2.88
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4