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

• ChemBase ID: 740183
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: C(=O)(c1c(nccc1)C)N1CCC2(CN(C(=O)C2)C/C=C/c2ccccc2)CC1
• Canonical SMILES: O=C1CC2(CN1C/C=C/c1ccccc1)CCN(CC2)C(=O)c1cccnc1C
• InChI: InChI=1S/C24H27N3O2/c1-19-21(10-5-13-25-19)23(29)26-15-11-24(12-16-26)17-22(28)27(18-24)14-6-9-20-7-3-2-4-8-20/h2-10,13H,11-12,14-18H2,1H3/b9-6+
• InChIKey: MZBZPVBLRJJKQR-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9147006
• LogD (pH = 7.4): 1.9587063
• Log P: 1.9592994
• Molar Refractivity: 114.8567 cm^3
• Polarizability: 43.464035 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