2-[3-oxo-9-(3-propyl-1H-pyrazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetamide

• ChemBase ID: 648717
• Molecular Formular: C18H27N5O3
• Molecular Mass: 361.43868
• Monoisotopic Mass: 361.21138975
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC(=O)N)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC(=O)N
• InChI: InChI=1S/C18H27N5O3/c1-2-3-13-10-14(21-20-13)17(26)22-8-6-18(7-9-22)5-4-16(25)23(12-18)11-15(19)24/h10H,2-9,11-12H2,1H3,(H2,19,24)(H,20,21)
• InChIKey: MWJGJNKARDROTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-9-(3-propyl-1H-pyrazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetamide
• IUPAC Traditional name: 2-[3-oxo-9-(5-propyl-2H-pyrazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetamide
• Synonyms: 2-{3-oxo-9-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-2,9-diazaspiro[5.5]undec-2-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.769096
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6726629
• LogD (pH = 7.4): -0.6743266
• Log P: -0.6725179
• Molar Refractivity: 97.383 cm^3
• Polarizability: 36.71111 Å^3
• Polar Surface Area: 112.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.09
• LOG S: -2.21
• Polar Surface Area: 112.39 Å^2
• Rotatable Bonds: 5