8-(4-methylpyridine-3-carbonyl)-2-[(2E)-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 678728
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: C(=O)(c1c(ccnc1)C)N1CCC2(CN(C(=O)C2)C/C=C/c2ccccc2)CC1
• Canonical SMILES: O=C1CC2(CN1C/C=C/c1ccccc1)CCN(CC2)C(=O)c1cnccc1C
• InChI: InChI=1S/C24H27N3O2/c1-19-9-12-25-17-21(19)23(29)26-14-10-24(11-15-26)16-22(28)27(18-24)13-5-8-20-6-3-2-4-7-20/h2-9,12,17H,10-11,13-16,18H2,1H3/b8-5+
• InChIKey: DDHVYPLYIIOVSD-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-methylpyridine-3-carbonyl)-2-[(2E)-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-(4-methylpyridine-3-carbonyl)-2-[(2E)-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[(4-methyl-3-pyridinyl)carbonyl]-2-[(2E)-3-phenyl-2-propen-1-yl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2948413
• LogD (pH = 7.4): 2.340725
• Log P: 2.3413506
• Molar Refractivity: 115.3064 cm^3
• Polarizability: 43.46233 Å^3
• Polar Surface Area: 53.51 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: 2.08
• LOG S: -3.82
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4