N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-N-(propan-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 493561
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: C(=O)(N(Cc1n[nH]c(c1)c1ccccc1)C(C)C)C1NCC2(C1)CCNCC2
• Canonical SMILES: CC(N(C(=O)C1NCC2(C1)CCNCC2)Cc1cc([nH]n1)c1ccccc1)C
• InChI: InChI=1S/C22H31N5O/c1-16(2)27(14-18-12-19(26-25-18)17-6-4-3-5-7-17)21(28)20-13-22(15-24-20)8-10-23-11-9-22/h3-7,12,16,20,23-24H,8-11,13-15H2,1-2H3,(H,25,26)
• InChIKey: GTFDXSMNLHXKTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-N-(propan-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: N-isopropyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: N-isopropyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.551466
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.846091
• LogD (pH = 7.4): -3.5826666
• Log P: 1.3675303
• Molar Refractivity: 111.7387 cm^3
• Polarizability: 44.8458 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.65
• LOG S: -3.39
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 5