2-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 689333
• Molecular Formular: C18H29ClN4O
• Molecular Mass: 352.90206
• Monoisotopic Mass: 352.20298925
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC2(C(=O)N(C(C)C)CCC2)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCC2(C1)CCCN(C2=O)C(C)C)Cl)C
• InChI: InChI=1S/C18H29ClN4O/c1-5-15-14(16(19)21(4)20-15)11-22-10-8-18(12-22)7-6-9-23(13(2)3)17(18)24/h13H,5-12H2,1-4H3
• InChIKey: CYJYCXCHKYFZIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-7-isopropyl-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-7-isopropyl-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6462984
• LogD (pH = 7.4): 1.1070799
• Log P: 2.218756
• Molar Refractivity: 109.3087 cm^3
• Polarizability: 37.78875 Å^3
• Polar Surface Area: 41.37 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: 2.59
• LOG S: -3.98
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4