7-(propan-2-yl)-2-(3-propyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 717041
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: c1(C(=O)N2CC3(C(=O)N(C(C)C)CCC3)CC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCC2(C1)CCCN(C2=O)C(C)C
• InChI: InChI=1S/C18H28N4O2/c1-4-6-15-14(11-19-20-15)16(23)21-10-8-18(12-21)7-5-9-22(13(2)3)17(18)24/h11,13H,4-10,12H2,1-3H3,(H,19,20)
• InChIKey: QZKKLLZCYPQQRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(propan-2-yl)-2-(3-propyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-isopropyl-2-(3-propyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-isopropyl-2-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467642
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5770385
• LogD (pH = 7.4): 1.5771501
• Log P: 1.577189
• Molar Refractivity: 94.2169 cm^3
• Polarizability: 35.44729 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: 1.42
• LOG S: -2.84
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4