2-(5-methyl-1H-pyrazole-3-carbonyl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase ID: 455247
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CC2(CN(Cc3ccc(cc3)C(C)C)CCC2)CC1
• Canonical SMILES: O=C(c1n[nH]c(c1)C)N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H32N4O/c1-17(2)20-7-5-19(6-8-20)14-26-11-4-9-23(15-26)10-12-27(16-23)22(28)21-13-18(3)24-25-21/h5-8,13,17H,4,9-12,14-16H2,1-3H3,(H,24,25)
• InChIKey: BLXJVORERXTUJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-1H-pyrazole-3-carbonyl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(4-isopropylphenyl)methyl]-2-(5-methyl-1H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(4-isopropylbenzyl)-2-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.906335
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.57144517
• LogD (pH = 7.4): 2.2355063
• Log P: 3.6780984
• Molar Refractivity: 114.9799 cm^3
• Polarizability: 43.42591 Å^3
• Polar Surface Area: 52.23 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: 3.96
• LOG S: -5.36
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3