9-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 519887
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: N1(C(=O)CCC2(C1)CCN(CCc1cn(nc1)C)CC2)CCc1ccccc1
• Canonical SMILES: Cn1ncc(c1)CCN1CCC2(CC1)CCC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C23H32N4O/c1-25-18-21(17-24-25)8-13-26-15-11-23(12-16-26)10-7-22(28)27(19-23)14-9-20-5-3-2-4-6-20/h2-6,17-18H,7-16,19H2,1H3
• InChIKey: MUZNIEHFJAESPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.63489944
• LogD (pH = 7.4): 0.99022686
• Log P: 2.5288415
• Molar Refractivity: 124.7888 cm^3
• Polarizability: 43.63654 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.61
• LOG S: -4.2
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6