2-benzyl-8-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2,8-diazaspiro[4.5]decan-1-one

• ChemBase ID: 744954
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCC2(C(=O)N(Cc3ccccc3)CC2)CC1
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)N1CCC2(CC1)CCN(C2=O)Cc1ccccc1)C
• InChI: InChI=1S/C23H30N4O2/c1-17(2)19-15-20(25(3)24-19)21(28)26-12-9-23(10-13-26)11-14-27(22(23)29)16-18-7-5-4-6-8-18/h4-8,15,17H,9-14,16H2,1-3H3
• InChIKey: FKGCYZIHSJEPMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-8-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2,8-diazaspiro[4.5]decan-1-one
• IUPAC Traditional name: 2-benzyl-8-(5-isopropyl-2-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
• Synonyms: 2-benzyl-8-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]decan-1-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.514392
• LogD (pH = 7.4): 2.5144656
• Log P: 2.5144665
• Molar Refractivity: 124.8831 cm^3
• Polarizability: 43.10022 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.06
• LOG S: -2.98
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4