8-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 576327
• Molecular Formular: C16H23ClN4O2
• Molecular Mass: 338.83242
• Monoisotopic Mass: 338.15095368
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CCn1ncc(c1)Cl)CC2)CC
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)CCn1ncc(c1)Cl
• InChI: InChI=1S/C16H23ClN4O2/c1-2-19-12-16(9-15(19)23)4-7-20(8-5-16)14(22)3-6-21-11-13(17)10-18-21/h10-11H,2-9,12H2,1H3
• InChIKey: WYVMFJHSDQGNHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[3-(4-chloropyrazol-1-yl)propanoyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.1573237
• LogD (pH = 7.4): 0.15733856
• Log P: 0.15733874
• Molar Refractivity: 99.4755 cm^3
• Polarizability: 34.00113 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: 1.44
• LOG S: -2.9
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4